Molecule SMILES: O=C1CNC11CC2OC12
Rotational constants A, B, C (GHz): 3.03917, 1.51079, 1.25905
Dipole moment mu (Debye): 3.8084
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1009.7625
Zero-point vibrational energy (Hartree): 0.123603
Internal energy at 0 K (Hartree): -437.825843
Internal energy at 298.15 K (Hartree): -437.81834
Enthalpy at 298.15 K (Hartree): -437.817396
Free energy at 298.15 K (Hartree): -437.858107
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1587.7741000291
Atomization energy at 298.15 K (kcal/mol): -1597.28650896
Atomization enthalpy at 298.15 K (kcal/mol): -1606.176428963
Atomization free energy at 298.15 K (kcal/mol): -1478.2574642951