Molecule SMILES: C#CCC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.32179, 1.12758, 0.85059
Dipole moment mu (Debye): 3.6925
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1290.3089
Zero-point vibrational energy (Hartree): 0.123786
Internal energy at 0 K (Hartree): -400.76739
Internal energy at 298.15 K (Hartree): -400.75876
Enthalpy at 298.15 K (Hartree): -400.757816
Free energy at 298.15 K (Hartree): -400.801452
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1687.770169215
Atomization energy at 298.15 K (kcal/mol): -1696.5760030121
Atomization enthalpy at 298.15 K (kcal/mol): -1705.465923015
Atomization free energy at 298.15 K (kcal/mol): -1579.637818335