Molecule SMILES: CN(CCC#C)CC=O
Rotational constants A, B, C (GHz): 5.31344, 0.5847, 0.55254
Dipole moment mu (Debye): 2.0824
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1950.8924
Zero-point vibrational energy (Hartree): 0.166821
Internal energy at 0 K (Hartree): -403.103278
Internal energy at 298.15 K (Hartree): -403.09255
Enthalpy at 298.15 K (Hartree): -403.091606
Free energy at 298.15 K (Hartree): -403.140442
Heat capacity at 298.15 K (cal/mol K): 37.346
Atomization energy at 0 K (kcal/mol): -1897.857672379
Atomization energy at 298.15 K (kcal/mol): -1908.9012032701
Atomization enthalpy at 298.15 K (kcal/mol): -1920.163107293
Atomization free energy at 298.15 K (kcal/mol): -1764.929930873