Molecule SMILES: CC1CC2=C(C)CCC12
Rotational constants A, B, C (GHz): 2.48256, 1.41453, 1.12524
Dipole moment mu (Debye): 0.256
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1229.962
Zero-point vibrational energy (Hartree): 0.206518
Internal energy at 0 K (Hartree): -351.155691
Internal energy at 298.15 K (Hartree): -351.146729
Enthalpy at 298.15 K (Hartree): -351.145785
Free energy at 298.15 K (Hartree): -351.188955
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2215.684705789
Atomization energy at 298.15 K (kcal/mol): -2230.5033308241
Atomization enthalpy at 298.15 K (kcal/mol): -2243.544222862
Atomization free energy at 298.15 K (kcal/mol): -2060.8173671161