Molecule SMILES: CC1(CC1C=O)C1CC1
Rotational constants A, B, C (GHz): 3.18723, 0.93487, 0.90013
Dipole moment mu (Debye): 3.3885
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1409.2222
Zero-point vibrational energy (Hartree): 0.181033
Internal energy at 0 K (Hartree): -387.077111
Internal energy at 298.15 K (Hartree): -387.067687
Enthalpy at 298.15 K (Hartree): -387.066743
Free energy at 298.15 K (Hartree): -387.111819
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -2030.0418157201
Atomization energy at 298.15 K (kcal/mol): -2042.7927986
Atomization enthalpy at 298.15 K (kcal/mol): -2054.647698628
Atomization free energy at 298.15 K (kcal/mol): -1889.1955381431