Molecule SMILES: O=C1NCC2CC1CO2
Rotational constants A, B, C (GHz): 2.71862, 1.76212, 1.42017
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 956.9199
Zero-point vibrational energy (Hartree): 0.151894
Internal energy at 0 K (Hartree): -439.136943
Internal energy at 298.15 K (Hartree): -439.129871
Enthalpy at 298.15 K (Hartree): -439.128927
Free energy at 298.15 K (Hartree): -439.168481
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1782.649530015
Atomization energy at 298.15 K (kcal/mol): -1794.209500813
Atomization enthalpy at 298.15 K (kcal/mol): -1804.285412826
Atomization free energy at 298.15 K (kcal/mol): -1659.306360975