Molecule SMILES: CN=C1NC=NC(O)=N1
Rotational constants A, B, C (GHz): 3.10799, 1.36821, 0.9556
Dipole moment mu (Debye): 3.6946
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1168.0376
Zero-point vibrational energy (Hartree): 0.11512
Internal energy at 0 K (Hartree): -450.181533
Internal energy at 298.15 K (Hartree): -450.173666
Enthalpy at 298.15 K (Hartree): -450.172722
Free energy at 298.15 K (Hartree): -450.214461
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1501.493495056
Atomization energy at 298.15 K (kcal/mol): -1509.8876829491
Atomization enthalpy at 298.15 K (kcal/mol): -1518.184606947
Atomization free energy at 298.15 K (kcal/mol): -1398.410709099