Molecule SMILES: CC#CC#CCNC=O
Rotational constants A, B, C (GHz): 8.23254, 0.43257, 0.42896
Dipole moment mu (Debye): 4.1332
Isotropic polarizability alpha (Bohr^3): 95.87
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 2487.1571
Zero-point vibrational energy (Hartree): 0.122162
Internal energy at 0 K (Hartree): -400.73123
Internal energy at 298.15 K (Hartree): -400.720839
Enthalpy at 298.15 K (Hartree): -400.719894
Free energy at 298.15 K (Hartree): -400.770593
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1665.079443775
Atomization energy at 298.15 K (kcal/mol): -1672.7802342231
Atomization enthalpy at 298.15 K (kcal/mol): -1681.669526717
Atomization free energy at 298.15 K (kcal/mol): -1560.2735181041