Molecule SMILES: CNC(=O)CC#C
Rotational constants A, B, C (GHz): 4.60665, 1.81412, 1.32293
Dipole moment mu (Debye): 3.1768
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 872.5536
Zero-point vibrational energy (Hartree): 0.111633
Internal energy at 0 K (Hartree): -324.578146
Internal energy at 298.15 K (Hartree): -324.570004
Enthalpy at 298.15 K (Hartree): -324.569059
Free energy at 298.15 K (Hartree): -324.611188
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1376.713957915
Atomization energy at 298.15 K (kcal/mol): -1384.047655598
Atomization enthalpy at 298.15 K (kcal/mol): -1391.7522111
Atomization free energy at 298.15 K (kcal/mol): -1286.195784665