Molecule SMILES: OCC1(OC2CC12)C=O
Rotational constants A, B, C (GHz): 2.90597, 1.38495, 1.15378
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1087.4533
Zero-point vibrational energy (Hartree): 0.134128
Internal energy at 0 K (Hartree): -458.913778
Internal energy at 298.15 K (Hartree): -458.905416
Enthalpy at 298.15 K (Hartree): -458.904472
Free energy at 298.15 K (Hartree): -458.946945
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1654.8824225251
Atomization energy at 298.15 K (kcal/mol): -1664.744353969
Atomization enthalpy at 298.15 K (kcal/mol): -1674.227269977
Atomization free energy at 298.15 K (kcal/mol): -1539.2990297791