Molecule SMILES: CC(=O)C1CC2CC12C
Rotational constants A, B, C (GHz): 2.42585, 1.434, 1.14168
Dipole moment mu (Debye): 2.841
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1183.2002
Zero-point vibrational energy (Hartree): 0.180855
Internal energy at 0 K (Hartree): -387.091024
Internal energy at 298.15 K (Hartree): -387.081572
Enthalpy at 298.15 K (Hartree): -387.080627
Free energy at 298.15 K (Hartree): -387.125601
Heat capacity at 298.15 K (cal/mol K): 35.244
Atomization energy at 0 K (kcal/mol): -2038.7723484371
Atomization energy at 298.15 K (kcal/mol): -2051.505761065
Atomization enthalpy at 298.15 K (kcal/mol): -2063.360033584
Atomization free energy at 298.15 K (kcal/mol): -1897.843867181