Molecule SMILES: CN=C1NN=CC(O)=C1
Rotational constants A, B, C (GHz): 3.84236, 1.15115, 0.89074
Dipole moment mu (Debye): 3.0494
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1254.7802
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -434.073197
Internal energy at 298.15 K (Hartree): -434.064996
Enthalpy at 298.15 K (Hartree): -434.064052
Free energy at 298.15 K (Hartree): -434.105818
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1582.115851376
Atomization energy at 298.15 K (kcal/mol): -1591.189631516
Atomization enthalpy at 298.15 K (kcal/mol): -1600.079551519
Atomization free energy at 298.15 K (kcal/mol): -1472.463046189