Molecule SMILES: OC1C2CCC12C1CC1
Rotational constants A, B, C (GHz): 2.9987, 1.21882, 1.07909
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1222.4715
Zero-point vibrational energy (Hartree): 0.182842
Internal energy at 0 K (Hartree): -387.041771
Internal energy at 298.15 K (Hartree): -387.033135
Enthalpy at 298.15 K (Hartree): -387.032191
Free energy at 298.15 K (Hartree): -387.075117
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -2007.86564766
Atomization energy at 298.15 K (kcal/mol): -2021.111107632
Atomization enthalpy at 298.15 K (kcal/mol): -2032.96600766
Atomization free energy at 298.15 K (kcal/mol): -1866.1647028251