Molecule SMILES: COCC(CCO)C#N
Rotational constants A, B, C (GHz): 2.94712, 0.74229, 0.61802
Dipole moment mu (Debye): 3.3767
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1802.4748
Zero-point vibrational energy (Hartree): 0.168576
Internal energy at 0 K (Hartree): -440.281178
Internal energy at 298.15 K (Hartree): -440.270207
Enthalpy at 298.15 K (Hartree): -440.269263
Free energy at 298.15 K (Hartree): -440.318481
Heat capacity at 298.15 K (cal/mol K): 37.009
Atomization energy at 0 K (kcal/mol): -1872.8156707161
Atomization energy at 298.15 K (kcal/mol): -1883.7060894111
Atomization enthalpy at 298.15 K (kcal/mol): -1894.967993434
Atomization free energy at 298.15 K (kcal/mol): -1739.7191292891