Molecule SMILES: Cc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 6.31859, 2.01406, 1.55685
Dipole moment mu (Debye): 1.8965
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 810.2976
Zero-point vibrational energy (Hartree): 0.137479
Internal energy at 0 K (Hartree): -288.692943
Internal energy at 298.15 K (Hartree): -288.685603
Enthalpy at 298.15 K (Hartree): -288.684659
Free energy at 298.15 K (Hartree): -288.724105
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1585.083341437
Atomization energy at 298.15 K (kcal/mol): -1594.6980343351
Atomization enthalpy at 298.15 K (kcal/mol): -1603.589209356
Atomization free energy at 298.15 K (kcal/mol): -1480.2705131671