Molecule SMILES: CN(CC(=O)C#C)C=O
Rotational constants A, B, C (GHz): 4.17949, 0.80401, 0.78154
Dipole moment mu (Debye): 5.3859
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1464.3271
Zero-point vibrational energy (Hartree): 0.121023
Internal energy at 0 K (Hartree): -437.880806
Internal energy at 298.15 K (Hartree): -437.870991
Enthalpy at 298.15 K (Hartree): -437.870047
Free energy at 298.15 K (Hartree): -437.916754
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1622.2638771961
Atomization energy at 298.15 K (kcal/mol): -1630.325485319
Atomization enthalpy at 298.15 K (kcal/mol): -1639.215405322
Atomization free energy at 298.15 K (kcal/mol): -1515.058984618