Molecule SMILES: Cn1ccc(c1OC)O
Rotational constants A, B, C (GHz): 1.98574, 1.88604, 1.03097
Dipole moment mu (Debye): 3.0249
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1157.5273
Zero-point vibrational energy (Hartree): 0.146482
Internal energy at 0 K (Hartree): -439.095453
Internal energy at 298.15 K (Hartree): -439.085807
Enthalpy at 298.15 K (Hartree): -439.084863
Free energy at 298.15 K (Hartree): -439.130274
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1756.6141816051
Atomization energy at 298.15 K (kcal/mol): -1766.558944237
Atomization enthalpy at 298.15 K (kcal/mol): -1776.63485625
Atomization free energy at 298.15 K (kcal/mol): -1635.331124612