Molecule SMILES: CN1C=NC(CO)C1=N
Rotational constants A, B, C (GHz): 3.24636, 1.20604, 0.93774
Dipole moment mu (Debye): 5.3084
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1246.1169
Zero-point vibrational energy (Hartree): 0.148684
Internal energy at 0 K (Hartree): -435.284144
Internal energy at 298.15 K (Hartree): -435.275172
Enthalpy at 298.15 K (Hartree): -435.274228
Free energy at 298.15 K (Hartree): -435.318296
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1714.144372485
Atomization energy at 298.15 K (kcal/mol): -1724.511448674
Atomization enthalpy at 298.15 K (kcal/mol): -1734.587360687
Atomization free energy at 298.15 K (kcal/mol): -1592.081321805