Molecule SMILES: OC1C2CC=CC2C1=O
Rotational constants A, B, C (GHz): 2.45227, 1.78116, 1.30311
Dipole moment mu (Debye): 1.8255
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 995.4523
Zero-point vibrational energy (Hartree): 0.136244
Internal energy at 0 K (Hartree): -421.837161
Internal energy at 298.15 K (Hartree): -421.829255
Enthalpy at 298.15 K (Hartree): -421.828311
Free energy at 298.15 K (Hartree): -421.870065
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1743.4804182351
Atomization energy at 298.15 K (kcal/mol): -1753.629121292
Atomization enthalpy at 298.15 K (kcal/mol): -1763.1120373
Atomization free energy at 298.15 K (kcal/mol): -1627.988014294