Molecule SMILES: CN(CC(O)C#C)C=O
Rotational constants A, B, C (GHz): 3.71418, 0.83447, 0.76504
Dipole moment mu (Debye): 4.4037
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1492.1533
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -439.064024
Internal energy at 298.15 K (Hartree): -439.053601
Enthalpy at 298.15 K (Hartree): -439.052656
Free energy at 298.15 K (Hartree): -439.10041
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1736.8922012441
Atomization energy at 298.15 K (kcal/mol): -1746.349389383
Atomization enthalpy at 298.15 K (kcal/mol): -1756.424673887
Atomization free energy at 298.15 K (kcal/mol): -1616.591195836