Molecule SMILES: CCOCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.44707, 0.88244, 0.678
Dipole moment mu (Debye): 2.8908
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1640.8023
Zero-point vibrational energy (Hartree): 0.144227
Internal energy at 0 K (Hartree): -439.096621
Internal energy at 298.15 K (Hartree): -439.086225
Enthalpy at 298.15 K (Hartree): -439.085281
Free energy at 298.15 K (Hartree): -439.13383
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1757.3471121171
Atomization energy at 298.15 K (kcal/mol): -1766.821242999
Atomization enthalpy at 298.15 K (kcal/mol): -1776.897155012
Atomization free energy at 298.15 K (kcal/mol): -1637.5625466161