Molecule SMILES: C1CC1C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.83467, 1.0963, 1.02804
Dipole moment mu (Debye): 0.1084
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3554
Electronic spatial extent r2 (Bohr^2): 1285.3757
Zero-point vibrational energy (Hartree): 0.209032
Internal energy at 0 K (Hartree): -351.134224
Internal energy at 298.15 K (Hartree): -351.126478
Enthalpy at 298.15 K (Hartree): -351.125534
Free energy at 298.15 K (Hartree): -351.166604
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -2202.2139700861
Atomization energy at 298.15 K (kcal/mol): -2217.7956460651
Atomization enthalpy at 298.15 K (kcal/mol): -2230.836538103
Atomization free energy at 298.15 K (kcal/mol): -2046.7919134571