Molecule SMILES: CCN(CCC#C)C=O
Rotational constants A, B, C (GHz): 2.26869, 0.92702, 0.71191
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1613.2955
Zero-point vibrational energy (Hartree): 0.168594
Internal energy at 0 K (Hartree): -403.143615
Internal energy at 298.15 K (Hartree): -403.13309
Enthalpy at 298.15 K (Hartree): -403.132146
Free energy at 298.15 K (Hartree): -403.180419
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1923.169502912
Atomization energy at 298.15 K (kcal/mol): -1934.34041813
Atomization enthalpy at 298.15 K (kcal/mol): -1945.602322153
Atomization free energy at 298.15 K (kcal/mol): -1790.015858166