Molecule SMILES: CC12C3CC1C3N2C=O
Rotational constants A, B, C (GHz): 3.15012, 1.44271, 1.15685
Dipole moment mu (Debye): 4.2929
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1086.1797
Zero-point vibrational energy (Hartree): 0.147106
Internal energy at 0 K (Hartree): -401.884404
Internal energy at 298.15 K (Hartree): -401.876595
Enthalpy at 298.15 K (Hartree): -401.875651
Free energy at 298.15 K (Hartree): -401.916703
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1760.8548874271
Atomization energy at 298.15 K (kcal/mol): -1771.9530116011
Atomization enthalpy at 298.15 K (kcal/mol): -1782.028923614
Atomization free energy at 298.15 K (kcal/mol): -1638.2452764081