Molecule SMILES: CC#CCC(=O)NC=O
Rotational constants A, B, C (GHz): 6.11733, 0.62228, 0.5688
Dipole moment mu (Debye): 5.2949
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1880.1571
Zero-point vibrational energy (Hartree): 0.121
Internal energy at 0 K (Hartree): -437.908429
Internal energy at 298.15 K (Hartree): -437.898056
Enthalpy at 298.15 K (Hartree): -437.897112
Free energy at 298.15 K (Hartree): -437.946944
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1639.5975583031
Atomization energy at 298.15 K (kcal/mol): -1647.3090164041
Atomization enthalpy at 298.15 K (kcal/mol): -1656.198936407
Atomization free energy at 298.15 K (kcal/mol): -1534.003481328