Molecule SMILES: Cc1c(c(on1)C)OC
Rotational constants A, B, C (GHz): 1.97016, 1.79642, 0.99992
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1200.8662
Zero-point vibrational energy (Hartree): 0.14539
Internal energy at 0 K (Hartree): -439.081472
Internal energy at 298.15 K (Hartree): -439.071785
Enthalpy at 298.15 K (Hartree): -439.070841
Free energy at 298.15 K (Hartree): -439.116519
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1747.8409782761
Atomization energy at 298.15 K (kcal/mol): -1757.760013039
Atomization enthalpy at 298.15 K (kcal/mol): -1767.835925052
Atomization free energy at 298.15 K (kcal/mol): -1626.699738317