Molecule SMILES: CC1=C(O)N=CNC1=N
Rotational constants A, B, C (GHz): 2.35647, 1.87703, 1.05151
Dipole moment mu (Debye): 3.9227
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1079.3166
Zero-point vibrational energy (Hartree): 0.126514
Internal energy at 0 K (Hartree): -434.126891
Internal energy at 298.15 K (Hartree): -434.118883
Enthalpy at 298.15 K (Hartree): -434.117939
Free energy at 298.15 K (Hartree): -434.15936
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1615.809319622
Atomization energy at 298.15 K (kcal/mol): -1625.004208999
Atomization enthalpy at 298.15 K (kcal/mol): -1633.894129002
Atomization free energy at 298.15 K (kcal/mol): -1506.061133067