Molecule SMILES: CC(C)C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 2.96551, 1.28404, 1.23254
Dipole moment mu (Debye): 0.2209
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1184.4375
Zero-point vibrational energy (Hartree): 0.206204
Internal energy at 0 K (Hartree): -351.131343
Internal energy at 298.15 K (Hartree): -351.122637
Enthalpy at 298.15 K (Hartree): -351.121693
Free energy at 298.15 K (Hartree): -351.164262
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -2200.4061166571
Atomization energy at 298.15 K (kcal/mol): -2215.3853839961
Atomization enthalpy at 298.15 K (kcal/mol): -2228.426276034
Atomization free energy at 298.15 K (kcal/mol): -2045.3222873791