Molecule SMILES: OC1CC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.41518, 1.32227, 1.05261
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1111.987
Zero-point vibrational energy (Hartree): 0.136932
Internal energy at 0 K (Hartree): -421.844404
Internal energy at 298.15 K (Hartree): -421.836796
Enthalpy at 298.15 K (Hartree): -421.835851
Free energy at 298.15 K (Hartree): -421.876925
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1748.0254659221
Atomization energy at 298.15 K (kcal/mol): -1758.3611666611
Atomization enthalpy at 298.15 K (kcal/mol): -1767.84345516
Atomization free energy at 298.15 K (kcal/mol): -1632.2927260341