Molecule SMILES: CC1C2C=C(C)C(C)C12
Rotational constants A, B, C (GHz): 2.27651, 1.49869, 1.26878
Dipole moment mu (Debye): 0.2658
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1173.1979
Zero-point vibrational energy (Hartree): 0.206017
Internal energy at 0 K (Hartree): -351.165884
Internal energy at 298.15 K (Hartree): -351.156659
Enthalpy at 298.15 K (Hartree): -351.155715
Free energy at 298.15 K (Hartree): -351.199048
Heat capacity at 298.15 K (cal/mol K): 36.329
Atomization energy at 0 K (kcal/mol): -2222.080905026
Atomization energy at 298.15 K (kcal/mol): -2236.7344951941
Atomization enthalpy at 298.15 K (kcal/mol): -2249.775387232
Atomization free energy at 298.15 K (kcal/mol): -2067.1508154531