Molecule SMILES: CC12C=CCC3C1CC23
Rotational constants A, B, C (GHz): 2.67961, 1.97539, 1.33261
Dipole moment mu (Debye): 0.1916
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1016.9117
Zero-point vibrational energy (Hartree): 0.185066
Internal energy at 0 K (Hartree): -349.923111
Internal energy at 298.15 K (Hartree): -349.915867
Enthalpy at 298.15 K (Hartree): -349.914923
Free energy at 298.15 K (Hartree): -349.954143
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -2070.081282483
Atomization energy at 298.15 K (kcal/mol): -2084.2008624921
Atomization enthalpy at 298.15 K (kcal/mol): -2096.05576252
Atomization free energy at 298.15 K (kcal/mol): -1927.184305494