Molecule SMILES: Cc1cc(cnc1)N
Rotational constants A, B, C (GHz): 3.76332, 1.81408, 1.23479
Dipole moment mu (Debye): 3.1694
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 960.766
Zero-point vibrational energy (Hartree): 0.132653
Internal energy at 0 K (Hartree): -342.850952
Internal energy at 298.15 K (Hartree): -342.843504
Enthalpy at 298.15 K (Hartree): -342.84256
Free energy at 298.15 K (Hartree): -342.882762
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1631.783188726
Atomization energy at 298.15 K (kcal/mol): -1641.330110652
Atomization enthalpy at 298.15 K (kcal/mol): -1650.220658164
Atomization free energy at 298.15 K (kcal/mol): -1524.62724185