Molecule SMILES: CC1N2CC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.73461, 1.39545, 1.23551
Dipole moment mu (Debye): 0.7646
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1081.2595
Zero-point vibrational energy (Hartree): 0.146124
Internal energy at 0 K (Hartree): -439.048255
Internal energy at 298.15 K (Hartree): -439.039651
Enthalpy at 298.15 K (Hartree): -439.038707
Free energy at 298.15 K (Hartree): -439.081332
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1726.997011823
Atomization energy at 298.15 K (kcal/mol): -1737.595638833
Atomization enthalpy at 298.15 K (kcal/mol): -1747.671550846
Atomization free energy at 298.15 K (kcal/mol): -1604.619579134