Molecule SMILES: CC1(OCC11CO1)C=O
Rotational constants A, B, C (GHz): 2.25359, 1.56753, 1.31011
Dipole moment mu (Debye): 3.2068
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1048.6568
Zero-point vibrational energy (Hartree): 0.132462
Internal energy at 0 K (Hartree): -458.925806
Internal energy at 298.15 K (Hartree): -458.916889
Enthalpy at 298.15 K (Hartree): -458.915945
Free energy at 298.15 K (Hartree): -458.95983
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1662.4301007771
Atomization energy at 298.15 K (kcal/mol): -1671.9437647261
Atomization enthalpy at 298.15 K (kcal/mol): -1681.4266807341
Atomization free energy at 298.15 K (kcal/mol): -1547.3844832441