Molecule SMILES: CCN(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.11066, 1.22836, 0.82678
Dipole moment mu (Debye): 2.4473
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1414.896
Zero-point vibrational energy (Hartree): 0.166518
Internal energy at 0 K (Hartree): -403.099943
Internal energy at 298.15 K (Hartree): -403.089162
Enthalpy at 298.15 K (Hartree): -403.088218
Free energy at 298.15 K (Hartree): -403.136383
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -1895.764929864
Atomization energy at 298.15 K (kcal/mol): -1906.775202778
Atomization enthalpy at 298.15 K (kcal/mol): -1918.037106801
Atomization free energy at 298.15 K (kcal/mol): -1762.3828718421