Molecule SMILES: OC1C=CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.29926, 2.03634, 1.30173
Dipole moment mu (Debye): 3.4629
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 975.8467
Zero-point vibrational energy (Hartree): 0.136717
Internal energy at 0 K (Hartree): -421.840195
Internal energy at 298.15 K (Hartree): -421.832782
Enthalpy at 298.15 K (Hartree): -421.831838
Free energy at 298.15 K (Hartree): -421.871998
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1745.3842805411
Atomization energy at 298.15 K (kcal/mol): -1755.8423455351
Atomization enthalpy at 298.15 K (kcal/mol): -1765.325261543
Atomization free energy at 298.15 K (kcal/mol): -1629.200989191