Molecule SMILES: COCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.68326, 0.95438, 0.85564
Dipole moment mu (Debye): 3.9274
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1369.5594
Zero-point vibrational energy (Hartree): 0.133183
Internal energy at 0 K (Hartree): -458.920599
Internal energy at 298.15 K (Hartree): -458.911763
Enthalpy at 298.15 K (Hartree): -458.910819
Free energy at 298.15 K (Hartree): -458.955059
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1659.1626614141
Atomization energy at 298.15 K (kcal/mol): -1668.727153592
Atomization enthalpy at 298.15 K (kcal/mol): -1678.2100696
Atomization free energy at 298.15 K (kcal/mol): -1544.3906378051