Molecule SMILES: OC1CC2(COC12)C=O
Rotational constants A, B, C (GHz): 2.9801, 1.37067, 1.09416
Dipole moment mu (Debye): 2.0131
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1096.5566
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -458.93024
Internal energy at 298.15 K (Hartree): -458.922204
Enthalpy at 298.15 K (Hartree): -458.921259
Free energy at 298.15 K (Hartree): -458.963227
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1665.2124756831
Atomization energy at 298.15 K (kcal/mol): -1675.2789750611
Atomization enthalpy at 298.15 K (kcal/mol): -1684.7612635601
Atomization free energy at 298.15 K (kcal/mol): -1549.516131317