Molecule SMILES: CC1=CC2(C)CC3C1C23
Rotational constants A, B, C (GHz): 2.90356, 1.55551, 1.25626
Dipole moment mu (Debye): 0.2917
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1104.7988
Zero-point vibrational energy (Hartree): 0.182987
Internal energy at 0 K (Hartree): -349.941205
Internal energy at 298.15 K (Hartree): -349.933135
Enthalpy at 298.15 K (Hartree): -349.93219
Free energy at 298.15 K (Hartree): -349.973106
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -2081.4354303291
Atomization energy at 298.15 K (kcal/mol): -2095.0366879041
Atomization enthalpy at 298.15 K (kcal/mol): -2106.890960423
Atomization free energy at 298.15 K (kcal/mol): -1939.083758661