Molecule SMILES: OC12CC1COC2C=O
Rotational constants A, B, C (GHz): 2.53479, 1.66037, 1.22198
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1027.5705
Zero-point vibrational energy (Hartree): 0.134844
Internal energy at 0 K (Hartree): -458.9541
Internal energy at 298.15 K (Hartree): -458.945966
Enthalpy at 298.15 K (Hartree): -458.945022
Free energy at 298.15 K (Hartree): -458.986929
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1680.1848404231
Atomization energy at 298.15 K (kcal/mol): -1690.189843919
Atomization enthalpy at 298.15 K (kcal/mol): -1699.672759927
Atomization free energy at 298.15 K (kcal/mol): -1564.389349635