Molecule SMILES: CC1=C(OC(=N)N1)C=O
Rotational constants A, B, C (GHz): 2.3709, 1.4907, 0.9205
Dipole moment mu (Debye): 5.5378
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1198.4295
Zero-point vibrational energy (Hartree): 0.112227
Internal energy at 0 K (Hartree): -453.991619
Internal energy at 298.15 K (Hartree): -453.983255
Enthalpy at 298.15 K (Hartree): -453.98231
Free energy at 298.15 K (Hartree): -454.024757
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1543.1958606691
Atomization energy at 298.15 K (kcal/mol): -1551.278804098
Atomization enthalpy at 298.15 K (kcal/mol): -1559.575100587
Atomization free energy at 298.15 K (kcal/mol): -1440.6050417681