Molecule SMILES: COC(C)CC#CC#N
Rotational constants A, B, C (GHz): 3.38674, 0.68954, 0.59339
Dipole moment mu (Debye): 5.8735
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1828.7445
Zero-point vibrational energy (Hartree): 0.145124
Internal energy at 0 K (Hartree): -401.932875
Internal energy at 298.15 K (Hartree): -401.92256
Enthalpy at 298.15 K (Hartree): -401.921616
Free energy at 298.15 K (Hartree): -401.969317
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1791.2708761661
Atomization energy at 298.15 K (kcal/mol): -1800.7964627861
Atomization enthalpy at 298.15 K (kcal/mol): -1810.872374799
Atomization free energy at 298.15 K (kcal/mol): -1671.261034934