Molecule SMILES: CC12N3CC1(C3)CC2=O
Rotational constants A, B, C (GHz): 2.79089, 1.70846, 1.45015
Dipole moment mu (Debye): 2.9104
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 965.8873
Zero-point vibrational energy (Hartree): 0.146495
Internal energy at 0 K (Hartree): -401.811127
Internal energy at 298.15 K (Hartree): -401.803355
Enthalpy at 298.15 K (Hartree): -401.802411
Free energy at 298.15 K (Hartree): -401.843019
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1714.872910434
Atomization energy at 298.15 K (kcal/mol): -1725.9942524411
Atomization enthalpy at 298.15 K (kcal/mol): -1736.070164454
Atomization free energy at 298.15 K (kcal/mol): -1592.0079032521