Molecule SMILES: CC(C#C)N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.60527, 1.10225, 0.99443
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1295.8405
Zero-point vibrational energy (Hartree): 0.156876
Internal energy at 0 K (Hartree): -419.209779
Internal energy at 298.15 K (Hartree): -419.199101
Enthalpy at 298.15 K (Hartree): -419.198157
Free energy at 298.15 K (Hartree): -419.246522
Heat capacity at 298.15 K (cal/mol K): 38.0
Atomization energy at 0 K (kcal/mol): -1816.0838370441
Atomization energy at 298.15 K (kcal/mol): -1826.269563132
Atomization enthalpy at 298.15 K (kcal/mol): -1836.93847115
Atomization free energy at 298.15 K (kcal/mol): -1689.2692882161