Molecule SMILES: OC1(C2CC2)C2CC1C2
Rotational constants A, B, C (GHz): 3.45125, 1.29683, 1.15971
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1151.5639
Zero-point vibrational energy (Hartree): 0.183449
Internal energy at 0 K (Hartree): -387.0184
Internal energy at 298.15 K (Hartree): -387.010371
Enthalpy at 298.15 K (Hartree): -387.009427
Free energy at 298.15 K (Hartree): -387.050988
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1993.200134821
Atomization energy at 298.15 K (kcal/mol): -2006.8264927561
Atomization enthalpy at 298.15 K (kcal/mol): -2018.681392784
Atomization free energy at 298.15 K (kcal/mol): -1851.023538164