Molecule SMILES: CC1=CC(=N)N=C(O)N1
Rotational constants A, B, C (GHz): 2.01387, 1.83091, 0.96478
Dipole moment mu (Debye): 5.2416
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1169.607
Zero-point vibrational energy (Hartree): 0.126271
Internal energy at 0 K (Hartree): -434.130903
Internal energy at 298.15 K (Hartree): -434.122807
Enthalpy at 298.15 K (Hartree): -434.121863
Free energy at 298.15 K (Hartree): -434.163458
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1618.32688573
Atomization energy at 298.15 K (kcal/mol): -1627.4665543151
Atomization enthalpy at 298.15 K (kcal/mol): -1636.3564743181
Atomization free energy at 298.15 K (kcal/mol): -1508.6326649491