Molecule SMILES: CC1=CNN=C(O)C1=N
Rotational constants A, B, C (GHz): 2.45182, 1.78371, 1.03907
Dipole moment mu (Debye): 4.3031
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1095.0722
Zero-point vibrational energy (Hartree): 0.126223
Internal energy at 0 K (Hartree): -434.090582
Internal energy at 298.15 K (Hartree): -434.082496
Enthalpy at 298.15 K (Hartree): -434.081552
Free energy at 298.15 K (Hartree): -434.122933
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1593.025095341
Atomization energy at 298.15 K (kcal/mol): -1602.171039016
Atomization enthalpy at 298.15 K (kcal/mol): -1611.060959019
Atomization free energy at 298.15 K (kcal/mol): -1483.202862724