Molecule SMILES: [O-]C(=O)C1[NH2+]CC11CO1
Rotational constants A, B, C (GHz): 2.54851, 1.51044, 1.10695
Dipole moment mu (Debye): 4.5882
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1079.2655
Zero-point vibrational energy (Hartree): 0.124526
Internal energy at 0 K (Hartree): -475.008666
Internal energy at 298.15 K (Hartree): -475.000777
Enthalpy at 298.15 K (Hartree): -474.999833
Free energy at 298.15 K (Hartree): -475.041808
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1565.8213251731
Atomization energy at 298.15 K (kcal/mol): -1575.0908881211
Atomization enthalpy at 298.15 K (kcal/mol): -1583.980808124
Atomization free energy at 298.15 K (kcal/mol): -1456.599618669