Molecule SMILES: CCOCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.43018, 0.78524, 0.74683
Dipole moment mu (Debye): 4.664
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1624.9622
Zero-point vibrational energy (Hartree): 0.180218
Internal energy at 0 K (Hartree): -420.411973
Internal energy at 298.15 K (Hartree): -420.400934
Enthalpy at 298.15 K (Hartree): -420.39999
Free energy at 298.15 K (Hartree): -420.448596
Heat capacity at 298.15 K (cal/mol K): 38.971
Atomization energy at 0 K (kcal/mol): -1942.6197718761
Atomization energy at 298.15 K (kcal/mol): -1954.356072703
Atomization enthalpy at 298.15 K (kcal/mol): -1966.210972731
Atomization free energy at 298.15 K (kcal/mol): -1802.358960196