Molecule SMILES: CC(C)(c1ccoc1)O
Rotational constants A, B, C (GHz): 3.18501, 1.17964, 1.04619
Dipole moment mu (Debye): 0.7445
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1210.4979
Zero-point vibrational energy (Hartree): 0.158115
Internal energy at 0 K (Hartree): -423.058155
Internal energy at 298.15 K (Hartree): -423.049133
Enthalpy at 298.15 K (Hartree): -423.048189
Free energy at 298.15 K (Hartree): -423.091904
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -1881.8135222671
Atomization energy at 298.15 K (kcal/mol): -1893.039030768
Atomization enthalpy at 298.15 K (kcal/mol): -1903.707938786
Atomization free energy at 298.15 K (kcal/mol): -1753.480401659