Molecule SMILES: OC1CC2CC(C1)C=C2
Rotational constants A, B, C (GHz): 2.83389, 1.51575, 1.34056
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1051.1262
Zero-point vibrational energy (Hartree): 0.186319
Internal energy at 0 K (Hartree): -387.109188
Internal energy at 298.15 K (Hartree): -387.101776
Enthalpy at 298.15 K (Hartree): -387.100832
Free energy at 298.15 K (Hartree): -387.140501
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -2050.1704219131
Atomization energy at 298.15 K (kcal/mol): -2064.183952901
Atomization enthalpy at 298.15 K (kcal/mol): -2076.038852929
Atomization free energy at 298.15 K (kcal/mol): -1907.193751281