Molecule SMILES: CC1=NNC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.28551, 1.37436, 0.97487
Dipole moment mu (Debye): 1.5088
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1163.0651
Zero-point vibrational energy (Hartree): 0.12624
Internal energy at 0 K (Hartree): -434.102368
Internal energy at 298.15 K (Hartree): -434.094538
Enthalpy at 298.15 K (Hartree): -434.093594
Free energy at 298.15 K (Hartree): -434.134555
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1600.420916415
Atomization energy at 298.15 K (kcal/mol): -1609.727502394
Atomization enthalpy at 298.15 K (kcal/mol): -1618.617422397
Atomization free energy at 298.15 K (kcal/mol): -1490.495772322