Molecule SMILES: C1C2CC1C1CC(C1)C2
Rotational constants A, B, C (GHz): 2.59613, 1.84449, 1.6159
Dipole moment mu (Debye): 0.0362
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3513
Electronic spatial extent r2 (Bohr^2): 984.8988
Zero-point vibrational energy (Hartree): 0.21144
Internal energy at 0 K (Hartree): -351.131805
Internal energy at 298.15 K (Hartree): -351.125102
Enthalpy at 298.15 K (Hartree): -351.124158
Free energy at 298.15 K (Hartree): -351.162263
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -2200.696025815
Atomization energy at 298.15 K (kcal/mol): -2216.9321936811
Atomization enthalpy at 298.15 K (kcal/mol): -2229.973085719
Atomization free energy at 298.15 K (kcal/mol): -2044.0678968881