Molecule SMILES: OC1C=CC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.46917, 1.52936, 1.24891
Dipole moment mu (Debye): 4.4811
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1047.4642
Zero-point vibrational energy (Hartree): 0.13594
Internal energy at 0 K (Hartree): -421.81984
Internal energy at 298.15 K (Hartree): -421.811858
Enthalpy at 298.15 K (Hartree): -421.810914
Free energy at 298.15 K (Hartree): -421.852465
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1732.6113348461
Atomization energy at 298.15 K (kcal/mol): -1742.7123472191
Atomization enthalpy at 298.15 K (kcal/mol): -1752.195263227
Atomization free energy at 298.15 K (kcal/mol): -1616.943855894