Molecule SMILES: COC1C2NC1C2OC
Rotational constants A, B, C (GHz): 3.03834, 1.08868, 0.92964
Dipole moment mu (Debye): 2.6902
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1342.3082
Zero-point vibrational energy (Hartree): 0.16992
Internal energy at 0 K (Hartree): -440.18078
Internal energy at 298.15 K (Hartree): -440.171671
Enthalpy at 298.15 K (Hartree): -440.170727
Free energy at 298.15 K (Hartree): -440.215259
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1809.8150221341
Atomization energy at 298.15 K (kcal/mol): -1821.873862587
Atomization enthalpy at 298.15 K (kcal/mol): -1833.13576661
Atomization free energy at 298.15 K (kcal/mol): -1674.946395291