Molecule SMILES: CN1C=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.4742, 1.84759, 1.06487
Dipole moment mu (Debye): 6.0411
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1075.7047
Zero-point vibrational energy (Hartree): 0.125854
Internal energy at 0 K (Hartree): -434.112351
Internal energy at 298.15 K (Hartree): -434.104096
Enthalpy at 298.15 K (Hartree): -434.103152
Free energy at 298.15 K (Hartree): -434.145541
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1606.685338762
Atomization energy at 298.15 K (kcal/mol): -1615.7252334161
Atomization enthalpy at 298.15 K (kcal/mol): -1624.615153419
Atomization free energy at 298.15 K (kcal/mol): -1497.389586196