Molecule SMILES: Cn1ccc2c1COC2
Rotational constants A, B, C (GHz): 3.11179, 1.56167, 1.06071
Dipole moment mu (Debye): 2.9387
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1112.7361
Zero-point vibrational energy (Hartree): 0.149649
Internal energy at 0 K (Hartree): -401.970435
Internal energy at 298.15 K (Hartree): -401.962276
Enthalpy at 298.15 K (Hartree): -401.961332
Free energy at 298.15 K (Hartree): -402.003961
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1814.840114206
Atomization energy at 298.15 K (kcal/mol): -1825.71861023
Atomization enthalpy at 298.15 K (kcal/mol): -1835.794522243
Atomization free energy at 298.15 K (kcal/mol): -1693.00045673