Molecule SMILES: C#CCN(CC#C)C=O
Rotational constants A, B, C (GHz): 1.70402, 1.3903, 0.86949
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1324.0309
Zero-point vibrational energy (Hartree): 0.121038
Internal energy at 0 K (Hartree): -400.692781
Internal energy at 298.15 K (Hartree): -400.683075
Enthalpy at 298.15 K (Hartree): -400.682131
Free energy at 298.15 K (Hartree): -400.728492
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1640.952350234
Atomization energy at 298.15 K (kcal/mol): -1649.082984347
Atomization enthalpy at 298.15 K (kcal/mol): -1657.97290435
Atomization free energy at 298.15 K (kcal/mol): -1533.854761695