Molecule SMILES: COC(=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.88468, 1.22328, 0.92468
Dipole moment mu (Debye): 1.9933
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1253.3097
Zero-point vibrational energy (Hartree): 0.133749
Internal energy at 0 K (Hartree): -458.997029
Internal energy at 298.15 K (Hartree): -458.987636
Enthalpy at 298.15 K (Hartree): -458.986692
Free energy at 298.15 K (Hartree): -459.03206
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1707.1231742841
Atomization energy at 298.15 K (kcal/mol): -1716.338143949
Atomization enthalpy at 298.15 K (kcal/mol): -1725.821059957
Atomization free energy at 298.15 K (kcal/mol): -1592.709458314