Molecule SMILES: CC1CC[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.30341, 1.5419, 1.09516
Dipole moment mu (Debye): 5.2246
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1155.1475
Zero-point vibrational energy (Hartree): 0.173001
Internal energy at 0 K (Hartree): -440.334906
Internal energy at 298.15 K (Hartree): -440.326312
Enthalpy at 298.15 K (Hartree): -440.325368
Free energy at 298.15 K (Hartree): -440.368705
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1906.5304742681
Atomization energy at 298.15 K (kcal/mol): -1918.9124818561
Atomization enthalpy at 298.15 K (kcal/mol): -1930.174385879
Atomization free energy at 298.15 K (kcal/mol): -1771.235141305