Molecule SMILES: OC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.33684, 2.56588, 2.52653
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 607.6153
Zero-point vibrational energy (Hartree): 0.126748
Internal energy at 0 K (Hartree): -308.477672
Internal energy at 298.15 K (Hartree): -308.472025
Enthalpy at 298.15 K (Hartree): -308.471081
Free energy at 298.15 K (Hartree): -308.506617
Heat capacity at 298.15 K (cal/mol K): 23.092
Atomization energy at 0 K (kcal/mol): -1462.269789993
Atomization energy at 298.15 K (kcal/mol): -1472.058302884
Atomization enthalpy at 298.15 K (kcal/mol): -1480.3564819
Atomization free energy at 298.15 K (kcal/mol): -1362.803338403