Molecule SMILES: CC1(CCC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.46263, 1.37806, 1.25615
Dipole moment mu (Debye): 5.2084
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1123.2453
Zero-point vibrational energy (Hartree): 0.172587
Internal energy at 0 K (Hartree): -440.337591
Internal energy at 298.15 K (Hartree): -440.328894
Enthalpy at 298.15 K (Hartree): -440.327949
Free energy at 298.15 K (Hartree): -440.371522
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1908.215335933
Atomization energy at 298.15 K (kcal/mol): -1920.5327100941
Atomization enthalpy at 298.15 K (kcal/mol): -1931.793986608
Atomization free energy at 298.15 K (kcal/mol): -1773.0028341581