Molecule SMILES: CC#CC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.5702, 1.00754, 0.79975
Dipole moment mu (Debye): 4.3053
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1450.4811
Zero-point vibrational energy (Hartree): 0.121885
Internal energy at 0 K (Hartree): -400.705104
Internal energy at 298.15 K (Hartree): -400.695383
Enthalpy at 298.15 K (Hartree): -400.694438
Free energy at 298.15 K (Hartree): -400.742113
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1648.685143641
Atomization energy at 298.15 K (kcal/mol): -1656.8063651191
Atomization enthalpy at 298.15 K (kcal/mol): -1665.695657613
Atomization free energy at 298.15 K (kcal/mol): -1542.4020617841