Molecule SMILES: CC1(CO)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.12809, 1.37279, 1.28272
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1093.3011
Zero-point vibrational energy (Hartree): 0.182694
Internal energy at 0 K (Hartree): -387.03346
Internal energy at 298.15 K (Hartree): -387.025045
Enthalpy at 298.15 K (Hartree): -387.024101
Free energy at 298.15 K (Hartree): -387.065989
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -2002.650420361
Atomization energy at 298.15 K (kcal/mol): -2016.034559822
Atomization enthalpy at 298.15 K (kcal/mol): -2027.88945985
Atomization free energy at 298.15 K (kcal/mol): -1860.436800673