Molecule SMILES: CCN(C)C(=O)C#CC
Rotational constants A, B, C (GHz): 3.50724, 0.81214, 0.70729
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1676.6296
Zero-point vibrational energy (Hartree): 0.168085
Internal energy at 0 K (Hartree): -403.157713
Internal energy at 298.15 K (Hartree): -403.146441
Enthalpy at 298.15 K (Hartree): -403.145496
Free energy at 298.15 K (Hartree): -403.196084
Heat capacity at 298.15 K (cal/mol K): 37.819
Atomization energy at 0 K (kcal/mol): -1932.016124794
Atomization energy at 298.15 K (kcal/mol): -1942.718290789
Atomization enthalpy at 298.15 K (kcal/mol): -1953.979567303
Atomization free energy at 298.15 K (kcal/mol): -1799.845786651