Molecule SMILES: Cc1c[nH]cc1C
Rotational constants A, B, C (GHz): 3.63958, 3.07952, 1.70321
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 744.2742
Zero-point vibrational energy (Hartree): 0.137461
Internal energy at 0 K (Hartree): -288.688929
Internal energy at 298.15 K (Hartree): -288.68158
Enthalpy at 298.15 K (Hartree): -288.680636
Free energy at 298.15 K (Hartree): -288.720008
Heat capacity at 298.15 K (cal/mol K): 26.981
Atomization energy at 0 K (kcal/mol): -1582.564520311
Atomization energy at 298.15 K (kcal/mol): -1592.173565628
Atomization enthalpy at 298.15 K (kcal/mol): -1601.064740649
Atomization free energy at 298.15 K (kcal/mol): -1477.699608794