Molecule SMILES: CC(=O)N(C)C(=N)C#C
Rotational constants A, B, C (GHz): 2.42071, 1.48631, 0.93282
Dipole moment mu (Debye): 1.6548
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1225.631
Zero-point vibrational energy (Hartree): 0.133536
Internal energy at 0 K (Hartree): -418.002102
Internal energy at 298.15 K (Hartree): -417.992208
Enthalpy at 298.15 K (Hartree): -417.991264
Free energy at 298.15 K (Hartree): -418.038762
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1686.107270365
Atomization energy at 298.15 K (kcal/mol): -1695.007858021
Atomization enthalpy at 298.15 K (kcal/mol): -1704.490774029
Atomization free energy at 298.15 K (kcal/mol): -1572.611600062