Molecule SMILES: Cn1cc(cc1O)OC
Rotational constants A, B, C (GHz): 3.64203, 1.08047, 0.84224
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1664
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1352.2953
Zero-point vibrational energy (Hartree): 0.146214
Internal energy at 0 K (Hartree): -439.098783
Internal energy at 298.15 K (Hartree): -439.088954
Enthalpy at 298.15 K (Hartree): -439.08801
Free energy at 298.15 K (Hartree): -439.134114
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1758.7037865751
Atomization energy at 298.15 K (kcal/mol): -1768.53371506
Atomization enthalpy at 298.15 K (kcal/mol): -1778.609627073
Atomization free energy at 298.15 K (kcal/mol): -1637.740759172