Molecule SMILES: CC1(CO)CC1CC=O
Rotational constants A, B, C (GHz): 4.29571, 0.6993, 0.66974
Dipole moment mu (Debye): 2.8441
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1701.6144
Zero-point vibrational energy (Hartree): 0.179228
Internal energy at 0 K (Hartree): -424.219062
Internal energy at 298.15 K (Hartree): -424.208468
Enthalpy at 298.15 K (Hartree): -424.207523
Free energy at 298.15 K (Hartree): -424.255624
Heat capacity at 298.15 K (cal/mol K): 37.525
Atomization energy at 0 K (kcal/mol): -1982.4414930161
Atomization energy at 298.15 K (kcal/mol): -1994.457662857
Atomization enthalpy at 298.15 K (kcal/mol): -2006.311935376
Atomization free energy at 298.15 K (kcal/mol): -1842.502593453