Molecule SMILES: CCN(CC#C)C=O
Rotational constants A, B, C (GHz): 2.19222, 1.73231, 1.09005
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1106.3838
Zero-point vibrational energy (Hartree): 0.14014
Internal energy at 0 K (Hartree): -363.852056
Internal energy at 298.15 K (Hartree): -363.842922
Enthalpy at 298.15 K (Hartree): -363.841978
Free energy at 298.15 K (Hartree): -363.886752
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1644.404277243
Atomization energy at 298.15 K (kcal/mol): -1653.781771739
Atomization enthalpy at 298.15 K (kcal/mol): -1663.265315256
Atomization free energy at 298.15 K (kcal/mol): -1532.425923702