Molecule SMILES: O=CC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.64927, 1.22561, 1.12895
Dipole moment mu (Debye): 3.0852
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1096.3747
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -421.839427
Internal energy at 298.15 K (Hartree): -421.83199
Enthalpy at 298.15 K (Hartree): -421.831045
Free energy at 298.15 K (Hartree): -421.871637
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1744.9023536291
Atomization energy at 298.15 K (kcal/mol): -1755.3453584071
Atomization enthalpy at 298.15 K (kcal/mol): -1764.827646906
Atomization free energy at 298.15 K (kcal/mol): -1628.9744584421