Molecule SMILES: NC(=O)C(CC#C)C#C
Rotational constants A, B, C (GHz): 2.26152, 1.24511, 0.89932
Dipole moment mu (Debye): 3.3656
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1284.08
Zero-point vibrational energy (Hartree): 0.12089
Internal energy at 0 K (Hartree): -400.712197
Internal energy at 298.15 K (Hartree): -400.702252
Enthalpy at 298.15 K (Hartree): -400.701308
Free energy at 298.15 K (Hartree): -400.748014
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1653.136064978
Atomization energy at 298.15 K (kcal/mol): -1661.11672444
Atomization enthalpy at 298.15 K (kcal/mol): -1670.006644443
Atomization free energy at 298.15 K (kcal/mol): -1546.104992393