Molecule SMILES: CC12CC=CC11CC2C1
Rotational constants A, B, C (GHz): 2.55038, 1.9478, 1.58344
Dipole moment mu (Debye): 0.1939
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 965.0598
Zero-point vibrational energy (Hartree): 0.18462
Internal energy at 0 K (Hartree): -349.885901
Internal energy at 298.15 K (Hartree): -349.878712
Enthalpy at 298.15 K (Hartree): -349.877768
Free energy at 298.15 K (Hartree): -349.916725
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -2046.731672593
Atomization energy at 298.15 K (kcal/mol): -2060.8857655971
Atomization enthalpy at 298.15 K (kcal/mol): -2072.740665625
Atomization free energy at 298.15 K (kcal/mol): -1903.704173732