Molecule SMILES: C1CC2CC1CCC2
Rotational constants A, B, C (GHz): 2.71685, 2.40681, 1.96972
Dipole moment mu (Debye): 0.0177
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3614
Electronic spatial extent r2 (Bohr^2): 846.0212
Zero-point vibrational energy (Hartree): 0.205785
Internal energy at 0 K (Hartree): -313.109072
Internal energy at 298.15 K (Hartree): -313.102462
Enthalpy at 298.15 K (Hartree): -313.101518
Free energy at 298.15 K (Hartree): -313.139291
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -2090.2789146661
Atomization energy at 298.15 K (kcal/mol): -2105.6842606161
Atomization enthalpy at 298.15 K (kcal/mol): -2118.132784158
Atomization free energy at 298.15 K (kcal/mol): -1942.6279294931