Molecule SMILES: OC12CC1C(=O)C=CC2
Rotational constants A, B, C (GHz): 2.70017, 1.56302, 1.16611
Dipole moment mu (Debye): 4.6646
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1057.012
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -421.847713
Internal energy at 298.15 K (Hartree): -421.83998
Enthalpy at 298.15 K (Hartree): -421.839036
Free energy at 298.15 K (Hartree): -421.879664
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1750.1018932031
Atomization energy at 298.15 K (kcal/mol): -1760.3591553171
Atomization enthalpy at 298.15 K (kcal/mol): -1769.8420713251
Atomization free energy at 298.15 K (kcal/mol): -1634.011473185