Molecule SMILES: CC1CC1CC1CC1
Rotational constants A, B, C (GHz): 4.60477, 1.02568, 0.96053
Dipole moment mu (Debye): 0.1969
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1323.3598
Zero-point vibrational energy (Hartree): 0.200085
Internal energy at 0 K (Hartree): -313.047025
Internal energy at 298.15 K (Hartree): -313.038071
Enthalpy at 298.15 K (Hartree): -313.037127
Free energy at 298.15 K (Hartree): -313.081261
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -2051.343863743
Atomization energy at 298.15 K (kcal/mol): -2065.2783285971
Atomization enthalpy at 298.15 K (kcal/mol): -2077.726852139
Atomization free energy at 298.15 K (kcal/mol): -1906.213582223