Molecule SMILES: O=C1CNCC2COC12
Rotational constants A, B, C (GHz): 2.37086, 1.80219, 1.18664
Dipole moment mu (Debye): 3.5175
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1045.4433
Zero-point vibrational energy (Hartree): 0.150222
Internal energy at 0 K (Hartree): -439.06938
Internal energy at 298.15 K (Hartree): -439.061776
Enthalpy at 298.15 K (Hartree): -439.060832
Free energy at 298.15 K (Hartree): -439.102149
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1740.2531394481
Atomization energy at 298.15 K (kcal/mol): -1751.479275458
Atomization enthalpy at 298.15 K (kcal/mol): -1761.555187471
Atomization free energy at 298.15 K (kcal/mol): -1617.682433987