Molecule SMILES: OC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.73868, 2.80991, 2.20635
Dipole moment mu (Debye): 1.3468
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 633.4838
Zero-point vibrational energy (Hartree): 0.125898
Internal energy at 0 K (Hartree): -308.509272
Internal energy at 298.15 K (Hartree): -308.503236
Enthalpy at 298.15 K (Hartree): -308.502292
Free energy at 298.15 K (Hartree): -308.538578
Heat capacity at 298.15 K (cal/mol K): 24.263
Atomization energy at 0 K (kcal/mol): -1482.099074393
Atomization energy at 298.15 K (kcal/mol): -1491.643486283
Atomization enthalpy at 298.15 K (kcal/mol): -1499.941665299
Atomization free energy at 298.15 K (kcal/mol): -1382.859153552