Molecule SMILES: CC1CC=CC=C(C)C1
Rotational constants A, B, C (GHz): 2.05691, 1.51133, 0.9196
Dipole moment mu (Debye): 0.6682
Isotropic polarizability alpha (Bohr^3): 96.86
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1349.2925
Zero-point vibrational energy (Hartree): 0.206637
Internal energy at 0 K (Hartree): -351.184511
Internal energy at 298.15 K (Hartree): -351.175189
Enthalpy at 298.15 K (Hartree): -351.174245
Free energy at 298.15 K (Hartree): -351.218518
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -2233.769515169
Atomization energy at 298.15 K (kcal/mol): -2248.3622369641
Atomization enthalpy at 298.15 K (kcal/mol): -2261.403129002
Atomization free energy at 298.15 K (kcal/mol): -2079.3684156831