Molecule SMILES: CC1CNC2C1OC2=O
Rotational constants A, B, C (GHz): 3.51568, 1.35632, 1.17431
Dipole moment mu (Debye): 3.4137
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1078.5126
Zero-point vibrational energy (Hartree): 0.149736
Internal energy at 0 K (Hartree): -439.117339
Internal energy at 298.15 K (Hartree): -439.109605
Enthalpy at 298.15 K (Hartree): -439.108661
Free energy at 298.15 K (Hartree): -439.149646
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1770.3478435791
Atomization energy at 298.15 K (kcal/mol): -1781.492403419
Atomization enthalpy at 298.15 K (kcal/mol): -1791.568315432
Atomization free energy at 298.15 K (kcal/mol): -1647.4872289601