Molecule SMILES: Cc1cc(c(o1)N)OC
Rotational constants A, B, C (GHz): 2.6664, 1.27175, 0.8991
Dipole moment mu (Debye): 0.5583
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1308.3368
Zero-point vibrational energy (Hartree): 0.146432
Internal energy at 0 K (Hartree): -439.101933
Internal energy at 298.15 K (Hartree): -439.092293
Enthalpy at 298.15 K (Hartree): -439.091348
Free energy at 298.15 K (Hartree): -439.13681
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1760.680439925
Atomization energy at 298.15 K (kcal/mol): -1770.628967611
Atomization enthalpy at 298.15 K (kcal/mol): -1780.704252115
Atomization free energy at 298.15 K (kcal/mol): -1639.432523436