Molecule SMILES: Cc1ccoc1OC
Rotational constants A, B, C (GHz): 3.13857, 2.00244, 1.27787
Dipole moment mu (Debye): 1.0211
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 950.4123
Zero-point vibrational energy (Hartree): 0.129798
Internal energy at 0 K (Hartree): -383.762448
Internal energy at 298.15 K (Hartree): -383.754316
Enthalpy at 298.15 K (Hartree): -383.753372
Free energy at 298.15 K (Hartree): -383.795651
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1600.4453892661
Atomization energy at 298.15 K (kcal/mol): -1609.5630950361
Atomization enthalpy at 298.15 K (kcal/mol): -1618.453642548
Atomization free energy at 298.15 K (kcal/mol): -1494.2677289211