Molecule SMILES: CCNC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.3329, 1.04306, 0.80349
Dipole moment mu (Debye): 2.7779
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1487.8421
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -419.230785
Internal energy at 298.15 K (Hartree): -419.220137
Enthalpy at 298.15 K (Hartree): -419.219193
Free energy at 298.15 K (Hartree): -419.267452
Heat capacity at 298.15 K (cal/mol K): 36.505
Atomization energy at 0 K (kcal/mol): -1829.265291098
Atomization energy at 298.15 K (kcal/mol): -1839.4698424561
Atomization enthalpy at 298.15 K (kcal/mol): -1850.138750474
Atomization free energy at 298.15 K (kcal/mol): -1702.403051586