Molecule SMILES: CC(=O)C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.0827, 1.40804, 1.11855
Dipole moment mu (Debye): 2.6904
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1125.4317
Zero-point vibrational energy (Hartree): 0.159268
Internal energy at 0 K (Hartree): -385.91493
Internal energy at 298.15 K (Hartree): -385.906723
Enthalpy at 298.15 K (Hartree): -385.905779
Free energy at 298.15 K (Hartree): -385.947866
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1928.6143985051
Atomization energy at 298.15 K (kcal/mol): -1940.35195435
Atomization enthalpy at 298.15 K (kcal/mol): -1951.020862368
Atomization free energy at 298.15 K (kcal/mol): -1800.027136752