Molecule SMILES: Cc1cnoc1OC
Rotational constants A, B, C (GHz): 3.27227, 1.98719, 1.25586
Dipole moment mu (Debye): 2.4468
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 940.1787
Zero-point vibrational energy (Hartree): 0.118213
Internal energy at 0 K (Hartree): -399.791371
Internal energy at 298.15 K (Hartree): -399.783364
Enthalpy at 298.15 K (Hartree): -399.78242
Free energy at 298.15 K (Hartree): -399.824561
Heat capacity at 298.15 K (cal/mol K): 27.515
Atomization energy at 0 K (kcal/mol): -1469.9906607291
Atomization energy at 298.15 K (kcal/mol): -1478.2976248711
Atomization enthalpy at 298.15 K (kcal/mol): -1486.595176378
Atomization free energy at 298.15 K (kcal/mol): -1370.1822167341