Molecule SMILES: Cc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.96792, 1.94593, 1.54426
Dipole moment mu (Debye): 1.4975
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 791.4086
Zero-point vibrational energy (Hartree): 0.126516
Internal energy at 0 K (Hartree): -304.73536
Internal energy at 298.15 K (Hartree): -304.728088
Enthalpy at 298.15 K (Hartree): -304.727144
Free energy at 298.15 K (Hartree): -304.766384
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1463.096219346
Atomization energy at 298.15 K (kcal/mol): -1471.864402603
Atomization enthalpy at 298.15 K (kcal/mol): -1480.162581619
Atomization free energy at 298.15 K (kcal/mol): -1364.5741688011