Molecule SMILES: CC1CC=C(C)C2CC12
Rotational constants A, B, C (GHz): 3.04073, 1.28649, 1.01499
Dipole moment mu (Debye): 0.3289
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1280.5249
Zero-point vibrational energy (Hartree): 0.206926
Internal energy at 0 K (Hartree): -351.17389
Internal energy at 298.15 K (Hartree): -351.164978
Enthalpy at 298.15 K (Hartree): -351.164034
Free energy at 298.15 K (Hartree): -351.206914
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -2227.10474208
Atomization energy at 298.15 K (kcal/mol): -2241.9547425651
Atomization enthalpy at 298.15 K (kcal/mol): -2254.995634603
Atomization free energy at 298.15 K (kcal/mol): -2072.086801247