Molecule SMILES: CC1=C(N)ON=NC1=O
Rotational constants A, B, C (GHz): 2.11087, 0.97949, 0.71383
Dipole moment mu (Debye): 4.7446
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1507.9254
Zero-point vibrational energy (Hartree): 0.094691
Internal energy at 0 K (Hartree): -470.087929
Internal energy at 298.15 K (Hartree): -470.075979
Enthalpy at 298.15 K (Hartree): -470.075034
Free energy at 298.15 K (Hartree): -470.130884
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1455.027081115
Atomization energy at 298.15 K (kcal/mol): -1459.970597017
Atomization enthalpy at 298.15 K (kcal/mol): -1467.673897501
Atomization free energy at 298.15 K (kcal/mol): -1364.973892034