Molecule SMILES: CCOC(C)C#CC#N
Rotational constants A, B, C (GHz): 3.50451, 0.62848, 0.55015
Dipole moment mu (Debye): 5.7487
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1968.4998
Zero-point vibrational energy (Hartree): 0.144874
Internal energy at 0 K (Hartree): -401.93082
Internal energy at 298.15 K (Hartree): -401.920407
Enthalpy at 298.15 K (Hartree): -401.919463
Free energy at 298.15 K (Hartree): -401.967779
Heat capacity at 298.15 K (cal/mol K): 35.605
Atomization energy at 0 K (kcal/mol): -1789.981345171
Atomization energy at 298.15 K (kcal/mol): -1799.4454359091
Atomization enthalpy at 298.15 K (kcal/mol): -1809.521347922
Atomization free energy at 298.15 K (kcal/mol): -1670.295926092