Molecule SMILES: CC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 4.74639, 2.05878, 1.46222
Dipole moment mu (Debye): 2.0631
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 814.9669
Zero-point vibrational energy (Hartree): 0.124416
Internal energy at 0 K (Hartree): -341.874216
Internal energy at 298.15 K (Hartree): -341.866219
Enthalpy at 298.15 K (Hartree): -341.865275
Free energy at 298.15 K (Hartree): -341.906845
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1413.553756287
Atomization energy at 298.15 K (kcal/mol): -1421.86636801
Atomization enthalpy at 298.15 K (kcal/mol): -1430.164547026
Atomization free energy at 298.15 K (kcal/mol): -1315.782834015