Molecule SMILES: CC1CC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 2.9501, 1.6639, 1.47348
Dipole moment mu (Debye): 0.2407
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1007.8502
Zero-point vibrational energy (Hartree): 0.183751
Internal energy at 0 K (Hartree): -349.846791
Internal energy at 298.15 K (Hartree): -349.839374
Enthalpy at 298.15 K (Hartree): -349.83843
Free energy at 298.15 K (Hartree): -349.877961
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -2022.189795603
Atomization energy at 298.15 K (kcal/mol): -2036.2008165551
Atomization enthalpy at 298.15 K (kcal/mol): -2048.055716583
Atomization free energy at 298.15 K (kcal/mol): -1879.3794148561