Molecule SMILES: CCCN(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.48996, 0.87564, 0.75156
Dipole moment mu (Debye): 3.5223
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1560.8804
Zero-point vibrational energy (Hartree): 0.168191
Internal energy at 0 K (Hartree): -403.144233
Internal energy at 298.15 K (Hartree): -403.133464
Enthalpy at 298.15 K (Hartree): -403.13252
Free energy at 298.15 K (Hartree): -403.180869
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -1923.557303474
Atomization energy at 298.15 K (kcal/mol): -1934.5751064961
Atomization enthalpy at 298.15 K (kcal/mol): -1945.837010519
Atomization free energy at 298.15 K (kcal/mol): -1790.298237216