Molecule SMILES: CC1C2OC2(CO)C1C
Rotational constants A, B, C (GHz): 2.74384, 1.21909, 1.07464
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1245.5429
Zero-point vibrational energy (Hartree): 0.180266
Internal energy at 0 K (Hartree): -424.190593
Internal energy at 298.15 K (Hartree): -424.180727
Enthalpy at 298.15 K (Hartree): -424.179783
Free energy at 298.15 K (Hartree): -424.225206
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -1964.576939295
Atomization energy at 298.15 K (kcal/mol): -1977.049935688
Atomization enthalpy at 298.15 K (kcal/mol): -1988.904835716
Atomization free energy at 298.15 K (kcal/mol): -1823.415024691