Molecule SMILES: CC12C=CC3(C)C1CC23
Rotational constants A, B, C (GHz): 2.92074, 1.81404, 1.30906
Dipole moment mu (Debye): 0.0441
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1038.716
Zero-point vibrational energy (Hartree): 0.182418
Internal energy at 0 K (Hartree): -349.90879
Internal energy at 298.15 K (Hartree): -349.900821
Enthalpy at 298.15 K (Hartree): -349.899877
Free energy at 298.15 K (Hartree): -349.940385
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -2061.0947260941
Atomization energy at 298.15 K (kcal/mol): -2074.7593620781
Atomization enthalpy at 298.15 K (kcal/mol): -2086.614262106
Atomization free energy at 298.15 K (kcal/mol): -1918.5510366721