Molecule SMILES: OC12CC1OCC2C=O
Rotational constants A, B, C (GHz): 2.51074, 1.63884, 1.21898
Dipole moment mu (Debye): 1.5061
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1028.8113
Zero-point vibrational energy (Hartree): 0.134824
Internal energy at 0 K (Hartree): -458.946425
Internal energy at 298.15 K (Hartree): -458.938264
Enthalpy at 298.15 K (Hartree): -458.93732
Free energy at 298.15 K (Hartree): -458.979368
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1675.3687088481
Atomization energy at 298.15 K (kcal/mol): -1685.356769601
Atomization enthalpy at 298.15 K (kcal/mol): -1694.839685609
Atomization free energy at 298.15 K (kcal/mol): -1559.6447540861