Molecule SMILES: CC(C)C1=CC2CC2C1
Rotational constants A, B, C (GHz): 3.44473, 1.01539, 1.00245
Dipole moment mu (Debye): 0.2194
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1363.4578
Zero-point vibrational energy (Hartree): 0.206379
Internal energy at 0 K (Hartree): -351.165634
Internal energy at 298.15 K (Hartree): -351.156561
Enthalpy at 298.15 K (Hartree): -351.155617
Free energy at 298.15 K (Hartree): -351.199413
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -2221.9240277761
Atomization energy at 298.15 K (kcal/mol): -2236.6729993121
Atomization enthalpy at 298.15 K (kcal/mol): -2249.71389135
Atomization free energy at 298.15 K (kcal/mol): -2067.3798562381