Molecule SMILES: CCC(C)NC(=O)C#C
Rotational constants A, B, C (GHz): 2.44925, 0.93176, 0.83499
Dipole moment mu (Debye): 3.6166
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1510.4342
Zero-point vibrational energy (Hartree): 0.167986
Internal energy at 0 K (Hartree): -403.153917
Internal energy at 298.15 K (Hartree): -403.143147
Enthalpy at 298.15 K (Hartree): -403.142203
Free energy at 298.15 K (Hartree): -403.191146
Heat capacity at 298.15 K (cal/mol K): 38.249
Atomization energy at 0 K (kcal/mol): -1929.63410063
Atomization energy at 298.15 K (kcal/mol): -1940.6512761431
Atomization enthalpy at 298.15 K (kcal/mol): -1951.913180166
Atomization free energy at 298.15 K (kcal/mol): -1796.747147209