Molecule SMILES: C#CC(=O)CCNC=O
Rotational constants A, B, C (GHz): 3.49489, 0.75374, 0.67269
Dipole moment mu (Debye): 3.675
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1615.2137
Zero-point vibrational energy (Hartree): 0.12138
Internal energy at 0 K (Hartree): -437.887938
Internal energy at 298.15 K (Hartree): -437.878028
Enthalpy at 298.15 K (Hartree): -437.877083
Free energy at 298.15 K (Hartree): -437.924493
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1626.7392713841
Atomization energy at 298.15 K (kcal/mol): -1634.741266152
Atomization enthalpy at 298.15 K (kcal/mol): -1643.630558646
Atomization free energy at 298.15 K (kcal/mol): -1519.915276769