Molecule SMILES: CN1C(=N)ON=CC1=O
Rotational constants A, B, C (GHz): 2.36044, 2.03701, 1.10093
Dipole moment mu (Debye): 0.22
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1010.0302
Zero-point vibrational energy (Hartree): 0.101237
Internal energy at 0 K (Hartree): -470.009432
Internal energy at 298.15 K (Hartree): -470.00165
Enthalpy at 298.15 K (Hartree): -470.000706
Free energy at 298.15 K (Hartree): -470.042104
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1405.769507142
Atomization energy at 298.15 K (kcal/mol): -1413.328480556
Atomization enthalpy at 298.15 K (kcal/mol): -1421.032408549
Atomization free energy at 298.15 K (kcal/mol): -1309.263643014