Molecule SMILES: Cc1cc([nH]n1)C(C)C
Rotational constants A, B, C (GHz): 4.00967, 0.90709, 0.88699
Dipole moment mu (Debye): 2.4065
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1462.3825
Zero-point vibrational energy (Hartree): 0.182823
Internal energy at 0 K (Hartree): -383.313941
Internal energy at 298.15 K (Hartree): -383.304126
Enthalpy at 298.15 K (Hartree): -383.303181
Free energy at 298.15 K (Hartree): -383.349273
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -2017.7796623511
Atomization energy at 298.15 K (kcal/mol): -2030.2846617031
Atomization enthalpy at 298.15 K (kcal/mol): -2042.138934222
Atomization free energy at 298.15 K (kcal/mol): -1876.9647602241