Molecule SMILES: COC1C2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.13514, 1.66585, 1.10935
Dipole moment mu (Debye): 4.6309
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1131.1094
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -458.950848
Internal energy at 298.15 K (Hartree): -458.942056
Enthalpy at 298.15 K (Hartree): -458.941112
Free energy at 298.15 K (Hartree): -458.984561
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1678.1441811551
Atomization energy at 298.15 K (kcal/mol): -1687.7362837291
Atomization enthalpy at 298.15 K (kcal/mol): -1697.219199737
Atomization free energy at 298.15 K (kcal/mol): -1562.9034083231