Molecule SMILES: c1c[nH]c2c1[nH]nc2N
Rotational constants A, B, C (GHz): 3.4479, 1.63834, 1.11332
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1016.3608
Zero-point vibrational energy (Hartree): 0.116778
Internal energy at 0 K (Hartree): -413.013465
Internal energy at 298.15 K (Hartree): -413.005933
Enthalpy at 298.15 K (Hartree): -413.004989
Free energy at 298.15 K (Hartree): -413.045142
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1532.705165207
Atomization energy at 298.15 K (kcal/mol): -1541.310196124
Atomization enthalpy at 298.15 K (kcal/mol): -1549.607120122
Atomization free energy at 298.15 K (kcal/mol): -1429.093389163