Molecule SMILES: C#CC1(CO1)C#CC#N
Rotational constants A, B, C (GHz): 3.385, 0.84477, 0.70751
Dipole moment mu (Debye): 4.595
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1481.1982
Zero-point vibrational energy (Hartree): 0.074873
Internal energy at 0 K (Hartree): -398.263248
Internal energy at 298.15 K (Hartree): -398.254767
Enthalpy at 298.15 K (Hartree): -398.253823
Free energy at 298.15 K (Hartree): -398.297042
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1372.101766765
Atomization energy at 298.15 K (kcal/mol): -1377.4468884271
Atomization enthalpy at 298.15 K (kcal/mol): -1383.96482441
Atomization free energy at 298.15 K (kcal/mol): -1290.543167017