Molecule SMILES: CC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 3.13471, 2.08415, 1.77549
Dipole moment mu (Debye): 4.4851
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 810.943
Zero-point vibrational energy (Hartree): 0.131979
Internal energy at 0 K (Hartree): -383.77679
Internal energy at 298.15 K (Hartree): -383.769883
Enthalpy at 298.15 K (Hartree): -383.768939
Free energy at 298.15 K (Hartree): -383.807807
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1609.4451233441
Atomization energy at 298.15 K (kcal/mol): -1619.331527639
Atomization enthalpy at 298.15 K (kcal/mol): -1628.222075151
Atomization free energy at 298.15 K (kcal/mol): -1501.8957283251