Molecule SMILES: CC12CCN1C2CC=O
Rotational constants A, B, C (GHz): 3.42077, 1.07094, 0.95066
Dipole moment mu (Debye): 3.1833
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1298.2349
Zero-point vibrational energy (Hartree): 0.169645
Internal energy at 0 K (Hartree): -403.114728
Internal energy at 298.15 K (Hartree): -403.105604
Enthalpy at 298.15 K (Hartree): -403.10466
Free energy at 298.15 K (Hartree): -403.149286
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1905.0426504291
Atomization energy at 298.15 K (kcal/mol): -1917.0927057561
Atomization enthalpy at 298.15 K (kcal/mol): -1928.354609779
Atomization free energy at 298.15 K (kcal/mol): -1770.4796204691