Molecule SMILES: CCC(OC)C#CC#N
Rotational constants A, B, C (GHz): 2.89055, 0.75155, 0.61431
Dipole moment mu (Debye): 4.5512
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1773.2811
Zero-point vibrational energy (Hartree): 0.145241
Internal energy at 0 K (Hartree): -401.92949
Internal energy at 298.15 K (Hartree): -401.919141
Enthalpy at 298.15 K (Hartree): -401.918197
Free energy at 298.15 K (Hartree): -401.965757
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1789.1467582011
Atomization energy at 298.15 K (kcal/mol): -1798.6510095151
Atomization enthalpy at 298.15 K (kcal/mol): -1808.726921528
Atomization free energy at 298.15 K (kcal/mol): -1669.027102894