Molecule SMILES: CC1CC1(CC=O)C=O
Rotational constants A, B, C (GHz): 2.11289, 1.19278, 0.87718
Dipole moment mu (Debye): 3.4729
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1356.4137
Zero-point vibrational energy (Hartree): 0.155612
Internal energy at 0 K (Hartree): -423.037714
Internal energy at 298.15 K (Hartree): -423.027753
Enthalpy at 298.15 K (Hartree): -423.026809
Free energy at 298.15 K (Hartree): -423.073597
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1868.9866107981
Atomization energy at 298.15 K (kcal/mol): -1879.6228883481
Atomization enthalpy at 298.15 K (kcal/mol): -1890.2917963661
Atomization free energy at 298.15 K (kcal/mol): -1741.9925943961