Molecule SMILES: CCN1CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.74163, 1.19949, 0.88613
Dipole moment mu (Debye): 3.2383
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1350.2772
Zero-point vibrational energy (Hartree): 0.183957
Internal energy at 0 K (Hartree): -420.41256
Internal energy at 298.15 K (Hartree): -420.40359
Enthalpy at 298.15 K (Hartree): -420.402646
Free energy at 298.15 K (Hartree): -420.446566
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1942.988119659
Atomization energy at 298.15 K (kcal/mol): -1956.0227366071
Atomization enthalpy at 298.15 K (kcal/mol): -1967.877636635
Atomization free energy at 298.15 K (kcal/mol): -1801.085116926