Molecule SMILES: CN1C=CN=C(O)C1=N
Rotational constants A, B, C (GHz): 2.52333, 1.84534, 1.07293
Dipole moment mu (Debye): 2.0799
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1065.7241
Zero-point vibrational energy (Hartree): 0.126695
Internal energy at 0 K (Hartree): -434.111361
Internal energy at 298.15 K (Hartree): -434.103554
Enthalpy at 298.15 K (Hartree): -434.10261
Free energy at 298.15 K (Hartree): -434.143598
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1606.064104852
Atomization energy at 298.15 K (kcal/mol): -1615.385123538
Atomization enthalpy at 298.15 K (kcal/mol): -1624.2750435411
Atomization free energy at 298.15 K (kcal/mol): -1496.170336209