Molecule SMILES: CC(CCO)C#CC#N
Rotational constants A, B, C (GHz): 3.76425, 0.57553, 0.51226
Dipole moment mu (Debye): 6.4697
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 2046.4155
Zero-point vibrational energy (Hartree): 0.145844
Internal energy at 0 K (Hartree): -401.93571
Internal energy at 298.15 K (Hartree): -401.925322
Enthalpy at 298.15 K (Hartree): -401.924378
Free energy at 298.15 K (Hartree): -401.972208
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1793.049864181
Atomization energy at 298.15 K (kcal/mol): -1802.529642644
Atomization enthalpy at 298.15 K (kcal/mol): -1812.605554657
Atomization free energy at 298.15 K (kcal/mol): -1673.0751634531