Molecule SMILES: CCC#CCN(C)C=O
Rotational constants A, B, C (GHz): 3.49785, 0.60912, 0.58417
Dipole moment mu (Debye): 4.0229
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1995.8846
Zero-point vibrational energy (Hartree): 0.168913
Internal energy at 0 K (Hartree): -403.14968
Internal energy at 298.15 K (Hartree): -403.138797
Enthalpy at 298.15 K (Hartree): -403.137852
Free energy at 298.15 K (Hartree): -403.188667
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1926.975344997
Atomization energy at 298.15 K (kcal/mol): -1937.9216119931
Atomization enthalpy at 298.15 K (kcal/mol): -1949.182888507
Atomization free energy at 298.15 K (kcal/mol): -1795.1915523981