Molecule SMILES: O=CC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 4.3098, 0.79838, 0.71206
Dipole moment mu (Debye): 1.4593
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1533.7761
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -423.06107
Internal energy at 298.15 K (Hartree): -423.052092
Enthalpy at 298.15 K (Hartree): -423.051148
Free energy at 298.15 K (Hartree): -423.096508
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1883.642711002
Atomization energy at 298.15 K (kcal/mol): -1894.8958298991
Atomization enthalpy at 298.15 K (kcal/mol): -1905.564737917
Atomization free energy at 298.15 K (kcal/mol): -1756.3694530951