Molecule SMILES: CCC#CC(=O)NC=O
Rotational constants A, B, C (GHz): 4.95929, 0.61419, 0.55023
Dipole moment mu (Debye): 6.8371
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1948.2165
Zero-point vibrational energy (Hartree): 0.121993
Internal energy at 0 K (Hartree): -437.908711
Internal energy at 298.15 K (Hartree): -437.89866
Enthalpy at 298.15 K (Hartree): -437.897716
Free energy at 298.15 K (Hartree): -437.946756
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1639.7745158411
Atomization energy at 298.15 K (kcal/mol): -1647.6880318401
Atomization enthalpy at 298.15 K (kcal/mol): -1656.5779518431
Atomization free energy at 298.15 K (kcal/mol): -1533.8855096361