Molecule SMILES: Cc1ccoc1
Rotational constants A, B, C (GHz): 8.94272, 3.37005, 2.48533
Dipole moment mu (Debye): 0.8398
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 512.5694
Zero-point vibrational energy (Hartree): 0.097541
Internal energy at 0 K (Hartree): -269.263476
Internal energy at 298.15 K (Hartree): -269.25813
Enthalpy at 298.15 K (Hartree): -269.257186
Free energy at 298.15 K (Hartree): -269.292093
Heat capacity at 298.15 K (cal/mol K): 19.399
Atomization energy at 0 K (kcal/mol): -1232.0505430911
Atomization energy at 298.15 K (kcal/mol): -1239.36165045
Atomization enthalpy at 298.15 K (kcal/mol): -1245.88146896
Atomization free energy at 298.15 K (kcal/mol): -1154.8763487261