Molecule SMILES: O=CC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.48768, 1.49683, 0.97988
Dipole moment mu (Debye): 4.0
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1163.2483
Zero-point vibrational energy (Hartree): 0.135956
Internal energy at 0 K (Hartree): -421.874468
Internal energy at 298.15 K (Hartree): -421.866339
Enthalpy at 298.15 K (Hartree): -421.865394
Free energy at 298.15 K (Hartree): -421.907837
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1766.890896498
Atomization energy at 298.15 K (kcal/mol): -1776.8996650481
Atomization enthalpy at 298.15 K (kcal/mol): -1786.381953547
Atomization free energy at 298.15 K (kcal/mol): -1651.6902842421