Molecule SMILES: CN1C=NC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.40611, 1.45491, 1.02593
Dipole moment mu (Debye): 3.9798
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1093.1305
Zero-point vibrational energy (Hartree): 0.115719
Internal energy at 0 K (Hartree): -450.186693
Internal energy at 298.15 K (Hartree): -450.179129
Enthalpy at 298.15 K (Hartree): -450.178185
Free energy at 298.15 K (Hartree): -450.218836
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1504.731441496
Atomization energy at 298.15 K (kcal/mol): -1513.315764616
Atomization enthalpy at 298.15 K (kcal/mol): -1521.612688614
Atomization free energy at 298.15 K (kcal/mol): -1401.156060974