Molecule SMILES: C(CNC=O)C#CCO
Rotational constants A, B, C (GHz): 5.8029, 0.47924, 0.46176
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 2292.1748
Zero-point vibrational energy (Hartree): 0.145633
Internal energy at 0 K (Hartree): -439.071511
Internal energy at 298.15 K (Hartree): -439.060754
Enthalpy at 298.15 K (Hartree): -439.05981
Free energy at 298.15 K (Hartree): -439.110469
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -1741.5903611271
Atomization energy at 298.15 K (kcal/mol): -1750.83796126
Atomization enthalpy at 298.15 K (kcal/mol): -1760.913873273
Atomization free energy at 298.15 K (kcal/mol): -1622.9033088671