Molecule SMILES: CCC#CC#CC(=O)N
Rotational constants A, B, C (GHz): 7.25539, 0.45202, 0.42776
Dipole moment mu (Debye): 4.3207
Isotropic polarizability alpha (Bohr^3): 97.96
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 2476.7902
Zero-point vibrational energy (Hartree): 0.122086
Internal energy at 0 K (Hartree): -400.741544
Internal energy at 298.15 K (Hartree): -400.730894
Enthalpy at 298.15 K (Hartree): -400.72995
Free energy at 298.15 K (Hartree): -400.780112
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1671.5515716011
Atomization energy at 298.15 K (kcal/mol): -1679.0898372181
Atomization enthalpy at 298.15 K (kcal/mol): -1687.979757221
Atomization free energy at 298.15 K (kcal/mol): -1566.2467762751