Molecule SMILES: OC12CCC(C1)C=CC2
Rotational constants A, B, C (GHz): 2.44464, 1.83565, 1.43157
Dipole moment mu (Debye): 1.2948
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1005.5994
Zero-point vibrational energy (Hartree): 0.185588
Internal energy at 0 K (Hartree): -387.120352
Internal energy at 298.15 K (Hartree): -387.112793
Enthalpy at 298.15 K (Hartree): -387.111849
Free energy at 298.15 K (Hartree): -387.151709
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -2057.1759323891
Atomization energy at 298.15 K (kcal/mol): -2071.097219554
Atomization enthalpy at 298.15 K (kcal/mol): -2082.952119582
Atomization free energy at 298.15 K (kcal/mol): -1914.2268721531