Molecule SMILES: CNC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.20569, 1.24679, 0.97843
Dipole moment mu (Debye): 4.539
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1250.6397
Zero-point vibrational energy (Hartree): 0.133929
Internal energy at 0 K (Hartree): -417.96213
Internal energy at 298.15 K (Hartree): -417.952191
Enthalpy at 298.15 K (Hartree): -417.951247
Free energy at 298.15 K (Hartree): -417.99735
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1661.024480617
Atomization energy at 298.15 K (kcal/mol): -1669.8968303681
Atomization enthalpy at 298.15 K (kcal/mol): -1679.379746376
Atomization free energy at 298.15 K (kcal/mol): -1546.625197354