Molecule SMILES: CC1CC2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.3364, 1.85778, 1.36965
Dipole moment mu (Debye): 0.2274
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1068.1789
Zero-point vibrational energy (Hartree): 0.20791
Internal energy at 0 K (Hartree): -351.176176
Internal energy at 298.15 K (Hartree): -351.168013
Enthalpy at 298.15 K (Hartree): -351.167069
Free energy at 298.15 K (Hartree): -351.207978
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -2228.539227654
Atomization energy at 298.15 K (kcal/mol): -2243.8592323801
Atomization enthalpy at 298.15 K (kcal/mol): -2256.900124418
Atomization free energy at 298.15 K (kcal/mol): -2072.7544708231