Molecule SMILES: CN=C1N=CNC(O)=N1
Rotational constants A, B, C (GHz): 3.93267, 1.19978, 0.92454
Dipole moment mu (Debye): 5.2158
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1205.3538
Zero-point vibrational energy (Hartree): 0.114034
Internal energy at 0 K (Hartree): -450.169041
Internal energy at 298.15 K (Hartree): -450.160929
Enthalpy at 298.15 K (Hartree): -450.159985
Free energy at 298.15 K (Hartree): -450.202266
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1493.654652628
Atomization energy at 298.15 K (kcal/mol): -1501.895100816
Atomization enthalpy at 298.15 K (kcal/mol): -1510.192024814
Atomization free energy at 298.15 K (kcal/mol): -1390.758236844