Molecule SMILES: CC1=C(O)NC=NC1=N
Rotational constants A, B, C (GHz): 2.34342, 1.86279, 1.04704
Dipole moment mu (Debye): 6.1135
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1083.6454
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -434.108634
Internal energy at 298.15 K (Hartree): -434.100068
Enthalpy at 298.15 K (Hartree): -434.099124
Free energy at 298.15 K (Hartree): -434.141829
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1604.352887809
Atomization energy at 298.15 K (kcal/mol): -1613.197627164
Atomization enthalpy at 298.15 K (kcal/mol): -1622.087547167
Atomization free energy at 298.15 K (kcal/mol): -1495.060272788