Molecule SMILES: OC12CC1C=CC2C=O
Rotational constants A, B, C (GHz): 2.44504, 1.72831, 1.28287
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1008.4032
Zero-point vibrational energy (Hartree): 0.134933
Internal energy at 0 K (Hartree): -421.823235
Internal energy at 298.15 K (Hartree): -421.815258
Enthalpy at 298.15 K (Hartree): -421.814313
Free energy at 298.15 K (Hartree): -421.855829
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1734.7417279011
Atomization energy at 298.15 K (kcal/mol): -1744.845877819
Atomization enthalpy at 298.15 K (kcal/mol): -1754.328166318
Atomization free energy at 298.15 K (kcal/mol): -1619.0547961701