Molecule SMILES: CC1=CN=C(O)NC1=N
Rotational constants A, B, C (GHz): 3.21067, 1.39515, 0.97836
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1152.8068
Zero-point vibrational energy (Hartree): 0.12658
Internal energy at 0 K (Hartree): -434.132955
Internal energy at 298.15 K (Hartree): -434.125068
Enthalpy at 298.15 K (Hartree): -434.124124
Free energy at 298.15 K (Hartree): -434.165189
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1619.614534198
Atomization energy at 298.15 K (kcal/mol): -1628.885352164
Atomization enthalpy at 298.15 K (kcal/mol): -1637.775272167
Atomization free energy at 298.15 K (kcal/mol): -1509.718883028