Molecule SMILES: CN=C1NN=CC=C1O
Rotational constants A, B, C (GHz): 2.50878, 1.64153, 0.99851
Dipole moment mu (Debye): 2.2211
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1137.9757
Zero-point vibrational energy (Hartree): 0.125804
Internal energy at 0 K (Hartree): -434.072408
Internal energy at 298.15 K (Hartree): -434.064414
Enthalpy at 298.15 K (Hartree): -434.06347
Free energy at 298.15 K (Hartree): -434.10482
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1581.620746775
Atomization energy at 298.15 K (kcal/mol): -1590.824421278
Atomization enthalpy at 298.15 K (kcal/mol): -1599.714341281
Atomization free energy at 298.15 K (kcal/mol): -1471.836792207