Molecule SMILES: CCOC(=N)CN1CC1
Rotational constants A, B, C (GHz): 4.96615, 0.69327, 0.65311
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1794.6059
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -420.385243
Internal energy at 298.15 K (Hartree): -420.375286
Enthalpy at 298.15 K (Hartree): -420.374342
Free energy at 298.15 K (Hartree): -420.421303
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1925.846456306
Atomization energy at 298.15 K (kcal/mol): -1938.2617218711
Atomization enthalpy at 298.15 K (kcal/mol): -1950.116621899
Atomization free energy at 298.15 K (kcal/mol): -1785.232357059