Molecule SMILES: C(CO)C#CCNC=O
Rotational constants A, B, C (GHz): 5.05535, 0.45714, 0.44047
Dipole moment mu (Debye): 2.6661
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 2404.5683
Zero-point vibrational energy (Hartree): 0.145747
Internal energy at 0 K (Hartree): -439.074342
Internal energy at 298.15 K (Hartree): -439.063626
Enthalpy at 298.15 K (Hartree): -439.062682
Free energy at 298.15 K (Hartree): -439.113637
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1743.3668391061
Atomization energy at 298.15 K (kcal/mol): -1752.640167108
Atomization enthalpy at 298.15 K (kcal/mol): -1762.716079121
Atomization free energy at 298.15 K (kcal/mol): -1624.891257379