Molecule SMILES: Cc1c2c(c[nH]1)COC2
Rotational constants A, B, C (GHz): 3.14211, 1.48612, 1.0287
Dipole moment mu (Debye): 3.4562
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1141.7024
Zero-point vibrational energy (Hartree): 0.149501
Internal energy at 0 K (Hartree): -401.982686
Internal energy at 298.15 K (Hartree): -401.974375
Enthalpy at 298.15 K (Hartree): -401.973431
Free energy at 298.15 K (Hartree): -402.016635
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1822.5277269651
Atomization energy at 298.15 K (kcal/mol): -1833.310841621
Atomization enthalpy at 298.15 K (kcal/mol): -1843.386753634
Atomization free energy at 298.15 K (kcal/mol): -1700.953505796