Molecule SMILES: CCOC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.08843, 1.19326, 0.99696
Dipole moment mu (Debye): 3.2094
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1315.6512
Zero-point vibrational energy (Hartree): 0.143221
Internal energy at 0 K (Hartree): -401.912585
Internal energy at 298.15 K (Hartree): -401.902105
Enthalpy at 298.15 K (Hartree): -401.901161
Free energy at 298.15 K (Hartree): -401.948241
Heat capacity at 298.15 K (cal/mol K): 37.198
Atomization energy at 0 K (kcal/mol): -1778.538718556
Atomization energy at 298.15 K (kcal/mol): -1787.960766191
Atomization enthalpy at 298.15 K (kcal/mol): -1798.036678204
Atomization free energy at 298.15 K (kcal/mol): -1658.03565525