Molecule SMILES: C#CC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.48323, 0.84086, 0.70897
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1488.5126
Zero-point vibrational energy (Hartree): 0.074655
Internal energy at 0 K (Hartree): -398.267519
Internal energy at 298.15 K (Hartree): -398.258994
Enthalpy at 298.15 K (Hartree): -398.25805
Free energy at 298.15 K (Hartree): -398.301302
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1374.7818577041
Atomization energy at 298.15 K (kcal/mol): -1380.0993689701
Atomization enthalpy at 298.15 K (kcal/mol): -1386.617304953
Atomization free energy at 298.15 K (kcal/mol): -1293.2163553571