Molecule SMILES: CC12COC1C(CO)C2
Rotational constants A, B, C (GHz): 3.0923, 1.15538, 0.98578
Dipole moment mu (Debye): 0.5632
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1278.3193
Zero-point vibrational energy (Hartree): 0.18185
Internal energy at 0 K (Hartree): -424.1892
Internal energy at 298.15 K (Hartree): -424.180011
Enthalpy at 298.15 K (Hartree): -424.179067
Free energy at 298.15 K (Hartree): -424.223287
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1963.7028192581
Atomization energy at 298.15 K (kcal/mol): -1976.600639244
Atomization enthalpy at 298.15 K (kcal/mol): -1988.455539272
Atomization free energy at 298.15 K (kcal/mol): -1822.2108349201