Molecule SMILES: CC1OCOC1C1CN1
Rotational constants A, B, C (GHz): 2.49268, 1.54867, 1.17453
Dipole moment mu (Debye): 2.007
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1116.6144
Zero-point vibrational energy (Hartree): 0.172286
Internal energy at 0 K (Hartree): -440.257462
Internal energy at 298.15 K (Hartree): -440.248961
Enthalpy at 298.15 K (Hartree): -440.248017
Free energy at 298.15 K (Hartree): -440.291052
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1857.933667272
Atomization energy at 298.15 K (kcal/mol): -1870.374033197
Atomization enthalpy at 298.15 K (kcal/mol): -1881.63593722
Atomization free energy at 298.15 K (kcal/mol): -1722.507184928