Molecule SMILES: c1c2c(n[nH]1)N=CNC2
Rotational constants A, B, C (GHz): 3.76349, 1.65179, 1.15619
Dipole moment mu (Debye): 4.9552
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 982.078
Zero-point vibrational energy (Hartree): 0.117899
Internal energy at 0 K (Hartree): -413.021604
Internal energy at 298.15 K (Hartree): -413.014807
Enthalpy at 298.15 K (Hartree): -413.013863
Free energy at 298.15 K (Hartree): -413.053194
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1537.812460958
Atomization energy at 298.15 K (kcal/mol): -1546.87871099
Atomization enthalpy at 298.15 K (kcal/mol): -1555.175634988
Atomization free energy at 298.15 K (kcal/mol): -1434.146091631