Molecule SMILES: C1CC1CC2CC2
Rotational constants A, B, C (GHz): 7.76369, 1.2696, 1.25107
Dipole moment mu (Debye): 0.0735
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3641
Electronic spatial extent r2 (Bohr^2): 1028.8269
Zero-point vibrational energy (Hartree): 0.172256
Internal energy at 0 K (Hartree): -273.758273
Internal energy at 298.15 K (Hartree): -273.750869
Enthalpy at 298.15 K (Hartree): -273.749925
Free energy at 298.15 K (Hartree): -273.790113
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1774.340055837
Atomization energy at 298.15 K (kcal/mol): -1786.5808739001
Atomization enthalpy at 298.15 K (kcal/mol): -1797.251036936
Atomization free energy at 298.15 K (kcal/mol): -1650.2043429301