Molecule SMILES: OC12CCC11CC2C=C1
Rotational constants A, B, C (GHz): 2.6458, 2.07352, 1.63809
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 900.7575
Zero-point vibrational energy (Hartree): 0.159637
Internal energy at 0 K (Hartree): -385.778266
Internal energy at 298.15 K (Hartree): -385.771162
Enthalpy at 298.15 K (Hartree): -385.770218
Free energy at 298.15 K (Hartree): -385.808904
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1842.856508529
Atomization energy at 298.15 K (kcal/mol): -1855.286206801
Atomization enthalpy at 298.15 K (kcal/mol): -1865.955114819
Atomization free energy at 298.15 K (kcal/mol): -1712.8272310941