Molecule SMILES: C#CC#CCNCC=O
Rotational constants A, B, C (GHz): 3.16918, 0.60584, 0.51886
Dipole moment mu (Debye): 2.3736
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1992.9643
Zero-point vibrational energy (Hartree): 0.121055
Internal energy at 0 K (Hartree): -400.683245
Internal energy at 298.15 K (Hartree): -400.67328
Enthalpy at 298.15 K (Hartree): -400.672336
Free energy at 298.15 K (Hartree): -400.719923
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1634.96842441
Atomization energy at 298.15 K (kcal/mol): -1642.936533692
Atomization enthalpy at 298.15 K (kcal/mol): -1651.826453695
Atomization free energy at 298.15 K (kcal/mol): -1528.477637074