Molecule SMILES: O=COC1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.62643, 0.75749, 0.72476
Dipole moment mu (Debye): 3.593
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1529.0668
Zero-point vibrational energy (Hartree): 0.133964
Internal energy at 0 K (Hartree): -458.981812
Internal energy at 298.15 K (Hartree): -458.972875
Enthalpy at 298.15 K (Hartree): -458.971931
Free energy at 298.15 K (Hartree): -459.017229
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1697.5743698311
Atomization energy at 298.15 K (kcal/mol): -1707.0754836001
Atomization enthalpy at 298.15 K (kcal/mol): -1716.558399608
Atomization free energy at 298.15 K (kcal/mol): -1583.402872335