Molecule SMILES: CC12C3C1C1CC3C2=C1
Rotational constants A, B, C (GHz): 3.56122, 1.8266, 1.7578
Dipole moment mu (Debye): 2.6531
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 880.3544
Zero-point vibrational energy (Hartree): 0.159966
Internal energy at 0 K (Hartree): -348.64074
Internal energy at 298.15 K (Hartree): -348.633709
Enthalpy at 298.15 K (Hartree): -348.632765
Free energy at 298.15 K (Hartree): -348.671477
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1893.233558558
Atomization energy at 298.15 K (kcal/mol): -1905.7096924961
Atomization enthalpy at 298.15 K (kcal/mol): -1916.378600514
Atomization free energy at 298.15 K (kcal/mol): -1763.522428186