Molecule SMILES: CCC12CC(CO)C1O2
Rotational constants A, B, C (GHz): 4.04877, 0.88208, 0.82351
Dipole moment mu (Debye): 0.6713
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1484.055
Zero-point vibrational energy (Hartree): 0.180838
Internal energy at 0 K (Hartree): -424.190241
Internal energy at 298.15 K (Hartree): -424.180568
Enthalpy at 298.15 K (Hartree): -424.179624
Free energy at 298.15 K (Hartree): -424.225128
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1964.3560561271
Atomization energy at 298.15 K (kcal/mol): -1976.9501617571
Atomization enthalpy at 298.15 K (kcal/mol): -1988.805061785
Atomization free energy at 298.15 K (kcal/mol): -1823.3660789891