Molecule SMILES: CCC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.5071, 1.75995, 1.08603
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1081.9664
Zero-point vibrational energy (Hartree): 0.139925
Internal energy at 0 K (Hartree): -363.871978
Internal energy at 298.15 K (Hartree): -363.862583
Enthalpy at 298.15 K (Hartree): -363.861639
Free energy at 298.15 K (Hartree): -363.906594
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1656.9055115411
Atomization energy at 298.15 K (kcal/mol): -1666.119226188
Atomization enthalpy at 298.15 K (kcal/mol): -1675.602769705
Atomization free energy at 298.15 K (kcal/mol): -1544.8769572801