Molecule SMILES: CCC1C(OC)C1C=O
Rotational constants A, B, C (GHz): 1.82608, 1.32078, 0.91516
Dipole moment mu (Debye): 3.0034
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1381.1716
Zero-point vibrational energy (Hartree): 0.179889
Internal energy at 0 K (Hartree): -424.21382
Internal energy at 298.15 K (Hartree): -424.203499
Enthalpy at 298.15 K (Hartree): -424.202555
Free energy at 298.15 K (Hartree): -424.249629
Heat capacity at 298.15 K (cal/mol K): 36.553
Atomization energy at 0 K (kcal/mol): -1979.1520908381
Atomization energy at 298.15 K (kcal/mol): -1991.3395706361
Atomization enthalpy at 298.15 K (kcal/mol): -2003.1944706641
Atomization free energy at 298.15 K (kcal/mol): -1838.7406769981