Molecule SMILES: c1nc2c(o1)N=CNC2
Rotational constants A, B, C (GHz): 3.78787, 1.70749, 1.18563
Dipole moment mu (Debye): 3.4065
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 949.456
Zero-point vibrational energy (Hartree): 0.105684
Internal energy at 0 K (Hartree): -432.911147
Internal energy at 298.15 K (Hartree): -432.904773
Enthalpy at 298.15 K (Hartree): -432.903829
Free energy at 298.15 K (Hartree): -432.942096
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1480.77063784
Atomization energy at 298.15 K (kcal/mol): -1489.213771435
Atomization enthalpy at 298.15 K (kcal/mol): -1496.917699428
Atomization free energy at 298.15 K (kcal/mol): -1383.439599377