Molecule SMILES: OC12CC=CC1CC=C2
Rotational constants A, B, C (GHz): 2.33943, 1.90045, 1.43266
Dipole moment mu (Debye): 1.2223
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 989.3977
Zero-point vibrational energy (Hartree): 0.160703
Internal energy at 0 K (Hartree): -385.912836
Internal energy at 298.15 K (Hartree): -385.905137
Enthalpy at 298.15 K (Hartree): -385.904193
Free energy at 298.15 K (Hartree): -385.944956
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1927.3003946591
Atomization energy at 298.15 K (kcal/mol): -1939.3567250761
Atomization enthalpy at 298.15 K (kcal/mol): -1950.025633094
Atomization free energy at 298.15 K (kcal/mol): -1798.201085562