Molecule SMILES: CC(C)N(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.9486, 1.04224, 0.91886
Dipole moment mu (Debye): 3.5207
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1368.7712
Zero-point vibrational energy (Hartree): 0.167623
Internal energy at 0 K (Hartree): -403.144652
Internal energy at 298.15 K (Hartree): -403.133841
Enthalpy at 298.15 K (Hartree): -403.132897
Free energy at 298.15 K (Hartree): -403.181218
Heat capacity at 298.15 K (cal/mol K): 38.359
Atomization energy at 0 K (kcal/mol): -1923.820229745
Atomization energy at 298.15 K (kcal/mol): -1934.8116773891
Atomization enthalpy at 298.15 K (kcal/mol): -1946.073581412
Atomization free energy at 298.15 K (kcal/mol): -1790.517237857