Molecule SMILES: OC12CCC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.28215, 1.84004, 1.66859
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 918.5558
Zero-point vibrational energy (Hartree): 0.136995
Internal energy at 0 K (Hartree): -458.975854
Internal energy at 298.15 K (Hartree): -458.968304
Enthalpy at 298.15 K (Hartree): -458.96736
Free energy at 298.15 K (Hartree): -459.007611
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1693.8356712091
Atomization energy at 298.15 K (kcal/mol): -1704.207139961
Atomization enthalpy at 298.15 K (kcal/mol): -1713.690055969
Atomization free energy at 298.15 K (kcal/mol): -1577.3674907731