Molecule SMILES: CN(C=NCC#N)C=O
Rotational constants A, B, C (GHz): 3.63535, 0.80553, 0.66484
Dipole moment mu (Debye): 2.9612
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1583.3899
Zero-point vibrational energy (Hartree): 0.123307
Internal energy at 0 K (Hartree): -434.105324
Internal energy at 298.15 K (Hartree): -434.095825
Enthalpy at 298.15 K (Hartree): -434.094881
Free energy at 298.15 K (Hartree): -434.140635
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1602.275833019
Atomization energy at 298.15 K (kcal/mol): -1610.535106477
Atomization enthalpy at 298.15 K (kcal/mol): -1619.42502648
Atomization free energy at 298.15 K (kcal/mol): -1494.311027042