Molecule SMILES: COC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.95187, 1.06538, 0.96946
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1299.8542
Zero-point vibrational energy (Hartree): 0.158267
Internal energy at 0 K (Hartree): -423.033174
Internal energy at 298.15 K (Hartree): -423.024135
Enthalpy at 298.15 K (Hartree): -423.023191
Free energy at 298.15 K (Hartree): -423.06787
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1866.137719938
Atomization energy at 298.15 K (kcal/mol): -1877.3525607861
Atomization enthalpy at 298.15 K (kcal/mol): -1888.021468804
Atomization free energy at 298.15 K (kcal/mol): -1738.3988503531