Molecule SMILES: OC1=NNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.88412, 0.9495, 0.86354
Dipole moment mu (Debye): 1.9004
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1278.0429
Zero-point vibrational energy (Hartree): 0.114158
Internal energy at 0 K (Hartree): -453.941341
Internal energy at 298.15 K (Hartree): -453.933734
Enthalpy at 298.15 K (Hartree): -453.93279
Free energy at 298.15 K (Hartree): -453.973821
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1511.645963167
Atomization energy at 298.15 K (kcal/mol): -1520.2039309091
Atomization enthalpy at 298.15 K (kcal/mol): -1528.500854907
Atomization free energy at 298.15 K (kcal/mol): -1408.642243344