Molecule SMILES: CCN(C)C1COC1=N
Rotational constants A, B, C (GHz): 3.10251, 1.01992, 0.9266
Dipole moment mu (Debye): 1.857
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1374.5861
Zero-point vibrational energy (Hartree): 0.181997
Internal energy at 0 K (Hartree): -420.387334
Internal energy at 298.15 K (Hartree): -420.377554
Enthalpy at 298.15 K (Hartree): -420.37661
Free energy at 298.15 K (Hartree): -420.42261
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1927.1585776251
Atomization energy at 298.15 K (kcal/mol): -1939.684912283
Atomization enthalpy at 298.15 K (kcal/mol): -1951.539812311
Atomization free energy at 298.15 K (kcal/mol): -1786.0525113221