Molecule SMILES: CC1C2OC2(CO)C1=O
Rotational constants A, B, C (GHz): 2.92785, 1.33526, 1.04813
Dipole moment mu (Debye): 1.9605
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1159.7261
Zero-point vibrational energy (Hartree): 0.133642
Internal energy at 0 K (Hartree): -458.933884
Internal energy at 298.15 K (Hartree): -458.924918
Enthalpy at 298.15 K (Hartree): -458.923973
Free energy at 298.15 K (Hartree): -458.967911
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1667.4991184791
Atomization energy at 298.15 K (kcal/mol): -1676.982034487
Atomization enthalpy at 298.15 K (kcal/mol): -1686.464322986
Atomization free energy at 298.15 K (kcal/mol): -1552.455383473