Molecule SMILES: C#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.78607, 2.63246, 1.72984
Dipole moment mu (Debye): 3.7991
Isotropic polarizability alpha (Bohr^3): 54.23
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 681.4227
Zero-point vibrational energy (Hartree): 0.064742
Internal energy at 0 K (Hartree): -322.115604
Internal energy at 298.15 K (Hartree): -322.109084
Enthalpy at 298.15 K (Hartree): -322.10814
Free energy at 298.15 K (Hartree): -322.145969
Heat capacity at 298.15 K (cal/mol K): 23.087
Atomization energy at 0 K (kcal/mol): -1087.1499298651
Atomization energy at 298.15 K (kcal/mol): -1091.94723617
Atomization enthalpy at 298.15 K (kcal/mol): -1097.280435161
Atomization free energy at 298.15 K (kcal/mol): -1021.693838566