Molecule SMILES: CCN(CC#CC)C=O
Rotational constants A, B, C (GHz): 2.091, 0.91959, 0.70573
Dipole moment mu (Debye): 3.9964
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1672.625
Zero-point vibrational energy (Hartree): 0.168559
Internal energy at 0 K (Hartree): -403.152463
Internal energy at 298.15 K (Hartree): -403.141506
Enthalpy at 298.15 K (Hartree): -403.140562
Free energy at 298.15 K (Hartree): -403.190861
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -1928.721702544
Atomization energy at 298.15 K (kcal/mol): -1939.6215338741
Atomization enthalpy at 298.15 K (kcal/mol): -1950.883437897
Atomization free energy at 298.15 K (kcal/mol): -1796.568307144