Molecule SMILES: OC1(CC1)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.31499, 1.27047, 1.1761
Dipole moment mu (Debye): 1.2447
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1153.419
Zero-point vibrational energy (Hartree): 0.182522
Internal energy at 0 K (Hartree): -387.012119
Internal energy at 298.15 K (Hartree): -387.003716
Enthalpy at 298.15 K (Hartree): -387.002772
Free energy at 298.15 K (Hartree): -387.045446
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1989.258750792
Atomization energy at 298.15 K (kcal/mol): -2002.6504203611
Atomization enthalpy at 298.15 K (kcal/mol): -2014.505320389
Atomization free energy at 298.15 K (kcal/mol): -1847.545883286