Molecule SMILES: C[NH2+]C(C1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 1.90553, 1.49391, 0.963
Dipole moment mu (Debye): 5.0345
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1280.9534
Zero-point vibrational energy (Hartree): 0.171057
Internal energy at 0 K (Hartree): -440.297737
Internal energy at 298.15 K (Hartree): -440.288321
Enthalpy at 298.15 K (Hartree): -440.287377
Free energy at 298.15 K (Hartree): -440.332938
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1883.2065922471
Atomization energy at 298.15 K (kcal/mol): -1895.0727874371
Atomization enthalpy at 298.15 K (kcal/mol): -1906.33469146
Atomization free energy at 298.15 K (kcal/mol): -1748.7910269021