Molecule SMILES: CCOC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.06875, 1.1246, 0.7689
Dipole moment mu (Debye): 3.3178
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1552.5906
Zero-point vibrational energy (Hartree): 0.191187
Internal energy at 0 K (Hartree): -404.36787
Internal energy at 298.15 K (Hartree): -404.356735
Enthalpy at 298.15 K (Hartree): -404.355791
Free energy at 298.15 K (Hartree): -404.404672
Heat capacity at 298.15 K (cal/mol K): 39.209
Atomization energy at 0 K (kcal/mol): -2063.548913793
Atomization energy at 298.15 K (kcal/mol): -2076.114154009
Atomization enthalpy at 298.15 K (kcal/mol): -2088.562050042
Atomization free energy at 298.15 K (kcal/mol): -1917.023052257