Molecule SMILES: CCOC(C#N)C#CC
Rotational constants A, B, C (GHz): 2.28902, 0.85627, 0.65126
Dipole moment mu (Debye): 3.4853
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1751.505
Zero-point vibrational energy (Hartree): 0.143972
Internal energy at 0 K (Hartree): -401.922885
Internal energy at 298.15 K (Hartree): -401.911976
Enthalpy at 298.15 K (Hartree): -401.911032
Free energy at 298.15 K (Hartree): -401.961396
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -1785.0020612561
Atomization energy at 298.15 K (kcal/mol): -1794.15490753
Atomization enthalpy at 298.15 K (kcal/mol): -1804.230819543
Atomization free energy at 298.15 K (kcal/mol): -1666.290536145