Molecule SMILES: NC1=C(C=O)C(=N)OC1
Rotational constants A, B, C (GHz): 2.18431, 1.74242, 0.97532
Dipole moment mu (Debye): 8.1986
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1129.8658
Zero-point vibrational energy (Hartree): 0.112353
Internal energy at 0 K (Hartree): -453.981004
Internal energy at 298.15 K (Hartree): -453.972459
Enthalpy at 298.15 K (Hartree): -453.971515
Free energy at 298.15 K (Hartree): -454.014298
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1536.534852634
Atomization energy at 298.15 K (kcal/mol): -1544.504216934
Atomization enthalpy at 298.15 K (kcal/mol): -1552.801140932
Atomization free energy at 298.15 K (kcal/mol): -1434.041925137