Molecule SMILES: CCOCC(CO)C#N
Rotational constants A, B, C (GHz): 3.28411, 0.73066, 0.6282
Dipole moment mu (Debye): 3.9651
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1798.4274
Zero-point vibrational energy (Hartree): 0.168662
Internal energy at 0 K (Hartree): -440.287909
Internal energy at 298.15 K (Hartree): -440.277114
Enthalpy at 298.15 K (Hartree): -440.27617
Free energy at 298.15 K (Hartree): -440.325101
Heat capacity at 298.15 K (cal/mol K): 36.87
Atomization energy at 0 K (kcal/mol): -1877.0394337951
Atomization energy at 298.15 K (kcal/mol): -1888.040294074
Atomization enthalpy at 298.15 K (kcal/mol): -1899.302198097
Atomization free energy at 298.15 K (kcal/mol): -1743.8732388691