Molecule SMILES: CN=C1NC=NC1C=O
Rotational constants A, B, C (GHz): 2.28852, 1.61523, 1.06814
Dipole moment mu (Debye): 3.9373
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1123.6079
Zero-point vibrational energy (Hartree): 0.123302
Internal energy at 0 K (Hartree): -434.085662
Internal energy at 298.15 K (Hartree): -434.076688
Enthalpy at 298.15 K (Hartree): -434.075744
Free energy at 298.15 K (Hartree): -434.120527
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1589.937751061
Atomization energy at 298.15 K (kcal/mol): -1598.526466744
Atomization enthalpy at 298.15 K (kcal/mol): -1607.416386747
Atomization free energy at 298.15 K (kcal/mol): -1481.69307607