Molecule SMILES: CC12CN3CC1C23C=O
Rotational constants A, B, C (GHz): 2.49633, 1.71505, 1.3296
Dipole moment mu (Debye): 2.7786
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1018.3911
Zero-point vibrational energy (Hartree): 0.147347
Internal energy at 0 K (Hartree): -401.889451
Internal energy at 298.15 K (Hartree): -401.881431
Enthalpy at 298.15 K (Hartree): -401.880486
Free energy at 298.15 K (Hartree): -401.921941
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1764.02192535
Atomization energy at 298.15 K (kcal/mol): -1774.9876451251
Atomization enthalpy at 298.15 K (kcal/mol): -1785.062929629
Atomization free energy at 298.15 K (kcal/mol): -1641.53216855