Molecule SMILES: CC1CC(C)C=CC=C1
Rotational constants A, B, C (GHz): 2.1626, 1.45214, 0.91707
Dipole moment mu (Debye): 0.5737
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1350.6634
Zero-point vibrational energy (Hartree): 0.206972
Internal energy at 0 K (Hartree): -351.178274
Internal energy at 298.15 K (Hartree): -351.169058
Enthalpy at 298.15 K (Hartree): -351.168113
Free energy at 298.15 K (Hartree): -351.213015
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2229.855741536
Atomization energy at 298.15 K (kcal/mol): -2244.5149792851
Atomization enthalpy at 298.15 K (kcal/mol): -2257.555243814
Atomization free energy at 298.15 K (kcal/mol): -2075.915233656