Molecule SMILES: CC1NC2COC1OC2
Rotational constants A, B, C (GHz): 2.55556, 1.68323, 1.6563
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 969.975
Zero-point vibrational energy (Hartree): 0.174234
Internal energy at 0 K (Hartree): -440.285008
Internal energy at 298.15 K (Hartree): -440.277397
Enthalpy at 298.15 K (Hartree): -440.276452
Free energy at 298.15 K (Hartree): -440.317007
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1875.219030186
Atomization energy at 298.15 K (kcal/mol): -1888.217879121
Atomization enthalpy at 298.15 K (kcal/mol): -1899.479155635
Atomization free energy at 298.15 K (kcal/mol): -1738.794181023