Molecule SMILES: Cn1c(ccc1OC)O
Rotational constants A, B, C (GHz): 3.30992, 1.2656, 0.9263
Dipole moment mu (Debye): 0.2091
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.1606
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1241.3281
Zero-point vibrational energy (Hartree): 0.146531
Internal energy at 0 K (Hartree): -439.102289
Internal energy at 298.15 K (Hartree): -439.092537
Enthalpy at 298.15 K (Hartree): -439.091593
Free energy at 298.15 K (Hartree): -439.137368
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1760.9038331291
Atomization energy at 298.15 K (kcal/mol): -1770.7820798071
Atomization enthalpy at 298.15 K (kcal/mol): -1780.85799182
Atomization free energy at 298.15 K (kcal/mol): -1639.782673458