Molecule SMILES: CN(C=N)C=O
Rotational constants A, B, C (GHz): 9.01877, 2.42338, 1.93317
Dipole moment mu (Debye): 2.4166
Isotropic polarizability alpha (Bohr^3): 51.06
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 607.0428
Zero-point vibrational energy (Hartree): 0.096802
Internal energy at 0 K (Hartree): -302.579718
Internal energy at 298.15 K (Hartree): -302.573326
Enthalpy at 298.15 K (Hartree): -302.572382
Free energy at 298.15 K (Hartree): -302.60969
Heat capacity at 298.15 K (cal/mol K): 21.581
Atomization energy at 0 K (kcal/mol): -1132.944281667
Atomization energy at 298.15 K (kcal/mol): -1139.597759594
Atomization enthalpy at 298.15 K (kcal/mol): -1146.117578104
Atomization free energy at 298.15 K (kcal/mol): -1056.004148159