Molecule SMILES: C1CN1C1C2OCOC12
Rotational constants A, B, C (GHz): 3.39766, 1.25713, 1.22593
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1098.1196
Zero-point vibrational energy (Hartree): 0.148367
Internal energy at 0 K (Hartree): -439.010786
Internal energy at 298.15 K (Hartree): -439.003134
Enthalpy at 298.15 K (Hartree): -439.00219
Free energy at 298.15 K (Hartree): -439.043505
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1703.484877102
Atomization energy at 298.15 K (kcal/mol): -1714.68089268
Atomization enthalpy at 298.15 K (kcal/mol): -1724.756804693
Atomization free energy at 298.15 K (kcal/mol): -1580.882796191