Molecule SMILES: CC1CC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.3521, 1.48639, 1.39669
Dipole moment mu (Debye): 0.2638
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1042.3832
Zero-point vibrational energy (Hartree): 0.183723
Internal energy at 0 K (Hartree): -349.851015
Internal energy at 298.15 K (Hartree): -349.843629
Enthalpy at 298.15 K (Hartree): -349.842685
Free energy at 298.15 K (Hartree): -349.882152
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -2024.8403936191
Atomization energy at 298.15 K (kcal/mol): -2038.8708673501
Atomization enthalpy at 298.15 K (kcal/mol): -2050.725767378
Atomization free energy at 298.15 K (kcal/mol): -1882.0093050751