Molecule SMILES: CCC(C)(O)C#CC#N
Rotational constants A, B, C (GHz): 3.70366, 0.70834, 0.67871
Dipole moment mu (Debye): 4.485
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1692.9457
Zero-point vibrational energy (Hartree): 0.144821
Internal energy at 0 K (Hartree): -401.942107
Internal energy at 298.15 K (Hartree): -401.931778
Enthalpy at 298.15 K (Hartree): -401.930834
Free energy at 298.15 K (Hartree): -401.977575
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -1797.0640392541
Atomization energy at 298.15 K (kcal/mol): -1806.580840748
Atomization enthalpy at 298.15 K (kcal/mol): -1816.656752761
Atomization free energy at 298.15 K (kcal/mol): -1676.443004256