Molecule SMILES: CCN(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.6856, 1.42222, 1.12754
Dipole moment mu (Debye): 3.5665
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1078.9506
Zero-point vibrational energy (Hartree): 0.139866
Internal energy at 0 K (Hartree): -363.855526
Internal energy at 298.15 K (Hartree): -363.846153
Enthalpy at 298.15 K (Hartree): -363.845209
Free energy at 298.15 K (Hartree): -363.889883
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1646.581733473
Atomization energy at 298.15 K (kcal/mol): -1655.8092533181
Atomization enthalpy at 298.15 K (kcal/mol): -1665.292796835
Atomization free energy at 298.15 K (kcal/mol): -1534.390654381