Molecule SMILES: C#CC(C#C)(C(=O)N)N
Rotational constants A, B, C (GHz): 1.81649, 1.5903, 1.28369
Dipole moment mu (Debye): 3.4196
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1086.3763
Zero-point vibrational energy (Hartree): 0.109295
Internal energy at 0 K (Hartree): -416.750849
Internal energy at 298.15 K (Hartree): -416.740922
Enthalpy at 298.15 K (Hartree): -416.739978
Free energy at 298.15 K (Hartree): -416.78545
Heat capacity at 298.15 K (cal/mol K): 36.443
Atomization energy at 0 K (kcal/mol): -1528.786371502
Atomization energy at 298.15 K (kcal/mol): -1535.889145873
Atomization enthalpy at 298.15 K (kcal/mol): -1544.186069871
Atomization free energy at 298.15 K (kcal/mol): -1427.36962194