Molecule SMILES: CCOCC(N)C#N
Rotational constants A, B, C (GHz): 5.6559, 0.86117, 0.77738
Dipole moment mu (Debye): 4.7534
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1448.1299
Zero-point vibrational energy (Hartree): 0.152714
Internal energy at 0 K (Hartree): -381.119954
Internal energy at 298.15 K (Hartree): -381.110365
Enthalpy at 298.15 K (Hartree): -381.109421
Free energy at 298.15 K (Hartree): -381.155001
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1663.5658920671
Atomization energy at 298.15 K (kcal/mol): -1673.545795203
Atomization enthalpy at 298.15 K (kcal/mol): -1683.622334725
Atomization free energy at 298.15 K (kcal/mol): -1544.81420638