Molecule SMILES: Cc1nc(on1)COC
Rotational constants A, B, C (GHz): 6.08017, 0.80788, 0.74645
Dipole moment mu (Debye): 2.3206
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1542.8617
Zero-point vibrational energy (Hartree): 0.134763
Internal energy at 0 K (Hartree): -455.142086
Internal energy at 298.15 K (Hartree): -455.13295
Enthalpy at 298.15 K (Hartree): -455.132006
Free energy at 298.15 K (Hartree): -455.177387
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -1637.2726374581
Atomization energy at 298.15 K (kcal/mol): -1646.648249427
Atomization enthalpy at 298.15 K (kcal/mol): -1656.131165435
Atomization free energy at 298.15 K (kcal/mol): -1522.668158752