Molecule SMILES: CC12CN1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.30893, 1.56197, 1.40769
Dipole moment mu (Debye): 2.5314
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1031.9941
Zero-point vibrational energy (Hartree): 0.145014
Internal energy at 0 K (Hartree): -439.044793
Internal energy at 298.15 K (Hartree): -439.035781
Enthalpy at 298.15 K (Hartree): -439.034837
Free energy at 298.15 K (Hartree): -439.078342
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1724.8245756651
Atomization energy at 298.15 K (kcal/mol): -1735.167179003
Atomization enthalpy at 298.15 K (kcal/mol): -1745.243091016
Atomization free energy at 298.15 K (kcal/mol): -1602.7433272241