Molecule SMILES: CN1C2C1C1OCOC21
Rotational constants A, B, C (GHz): 3.26475, 1.44313, 1.4246
Dipole moment mu (Debye): 2.4689
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1006.4997
Zero-point vibrational energy (Hartree): 0.148793
Internal energy at 0 K (Hartree): -439.021802
Internal energy at 298.15 K (Hartree): -439.014514
Enthalpy at 298.15 K (Hartree): -439.01357
Free energy at 298.15 K (Hartree): -439.053391
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1710.397516246
Atomization energy at 298.15 K (kcal/mol): -1721.8219451001
Atomization enthalpy at 298.15 K (kcal/mol): -1731.897857113
Atomization free energy at 298.15 K (kcal/mol): -1587.086350165