Molecule SMILES: CC12CC1C=CC2C=O
Rotational constants A, B, C (GHz): 2.47381, 1.50112, 1.1418
Dipole moment mu (Debye): 2.9424
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1123.7033
Zero-point vibrational energy (Hartree): 0.15877
Internal energy at 0 K (Hartree): -385.899655
Internal energy at 298.15 K (Hartree): -385.891241
Enthalpy at 298.15 K (Hartree): -385.890297
Free energy at 298.15 K (Hartree): -385.93301
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1919.0291985301
Atomization energy at 298.15 K (kcal/mol): -1930.6368600121
Atomization enthalpy at 298.15 K (kcal/mol): -1941.30576803
Atomization free energy at 298.15 K (kcal/mol): -1790.7048630481