Molecule SMILES: CC1C2OC1(CO)C2O
Rotational constants A, B, C (GHz): 1.98664, 1.59462, 1.16486
Dipole moment mu (Debye): 0.9735
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1143.8766
Zero-point vibrational energy (Hartree): 0.157361
Internal energy at 0 K (Hartree): -460.088841
Internal energy at 298.15 K (Hartree): -460.079705
Enthalpy at 298.15 K (Hartree): -460.078761
Free energy at 298.15 K (Hartree): -460.122471
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1764.3934106781
Atomization energy at 298.15 K (kcal/mol): -1775.5467556441
Atomization enthalpy at 298.15 K (kcal/mol): -1786.215663662
Atomization free energy at 298.15 K (kcal/mol): -1635.7295928271