Molecule SMILES: CCC1=CC(C)C(C)C1
Rotational constants A, B, C (GHz): 2.92675, 1.00205, 0.82714
Dipole moment mu (Debye): 0.2217
Isotropic polarizability alpha (Bohr^3): 95.71
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1544.0533
Zero-point vibrational energy (Hartree): 0.228857
Internal energy at 0 K (Hartree): -352.387463
Internal energy at 298.15 K (Hartree): -352.377223
Enthalpy at 298.15 K (Hartree): -352.376278
Free energy at 298.15 K (Hartree): -352.422529
Heat capacity at 298.15 K (cal/mol K): 38.892
Atomization energy at 0 K (kcal/mol): -2360.7811018231
Atomization energy at 298.15 K (kcal/mol): -2376.5748758441
Atomization enthalpy at 298.15 K (kcal/mol): -2390.801132383
Atomization free energy at 298.15 K (kcal/mol): -2193.6735725961