Molecule SMILES: CCOCC(NC)C#N
Rotational constants A, B, C (GHz): 1.98167, 1.08302, 0.826
Dipole moment mu (Debye): 3.7942
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1511.026
Zero-point vibrational energy (Hartree): 0.18079
Internal energy at 0 K (Hartree): -420.397634
Internal energy at 298.15 K (Hartree): -420.386634
Enthalpy at 298.15 K (Hartree): -420.38569
Free energy at 298.15 K (Hartree): -420.435348
Heat capacity at 298.15 K (cal/mol K): 37.633
Atomization energy at 0 K (kcal/mol): -1933.621920325
Atomization energy at 298.15 K (kcal/mol): -1945.3826940031
Atomization enthalpy at 298.15 K (kcal/mol): -1957.237594031
Atomization free energy at 298.15 K (kcal/mol): -1794.0457209641