Molecule SMILES: c1nc2c(o1)CN=C2N
Rotational constants A, B, C (GHz): 3.39667, 1.66407, 1.1254
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 993.072
Zero-point vibrational energy (Hartree): 0.104479
Internal energy at 0 K (Hartree): -432.899369
Internal energy at 298.15 K (Hartree): -432.892682
Enthalpy at 298.15 K (Hartree): -432.891738
Free energy at 298.15 K (Hartree): -432.930291
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1473.379836838
Atomization energy at 298.15 K (kcal/mol): -1481.626560116
Atomization enthalpy at 298.15 K (kcal/mol): -1489.330488109
Atomization free energy at 298.15 K (kcal/mol): -1376.031855632