Molecule SMILES: OC1CN(C=N)C1=O
Rotational constants A, B, C (GHz): 4.19999, 1.5286, 1.19115
Dipole moment mu (Debye): 3.8852
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 963.5301
Zero-point vibrational energy (Hartree): 0.106808
Internal energy at 0 K (Hartree): -415.865315
Internal energy at 298.15 K (Hartree): -415.857391
Enthalpy at 298.15 K (Hartree): -415.856447
Free energy at 298.15 K (Hartree): -415.898132
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1367.787014881
Atomization energy at 298.15 K (kcal/mol): -1375.256882017
Atomization enthalpy at 298.15 K (kcal/mol): -1382.961437519
Atomization free energy at 298.15 K (kcal/mol): -1274.121883996