Molecule SMILES: OCC12CC1CC2C=O
Rotational constants A, B, C (GHz): 2.03449, 1.76343, 1.15544
Dipole moment mu (Debye): 4.0105
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1107.2743
Zero-point vibrational energy (Hartree): 0.158446
Internal energy at 0 K (Hartree): -423.001413
Internal energy at 298.15 K (Hartree): -422.992749
Enthalpy at 298.15 K (Hartree): -422.991805
Free energy at 298.15 K (Hartree): -423.034909
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1846.2074065891
Atomization energy at 298.15 K (kcal/mol): -1857.657563312
Atomization enthalpy at 298.15 K (kcal/mol): -1868.32647133
Atomization free energy at 298.15 K (kcal/mol): -1717.7155262041