Molecule SMILES: Cc1cc(oc1C)OC
Rotational constants A, B, C (GHz): 3.21486, 1.15701, 0.86464
Dipole moment mu (Debye): 1.04
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1360.7268
Zero-point vibrational energy (Hartree): 0.157218
Internal energy at 0 K (Hartree): -423.060584
Internal energy at 298.15 K (Hartree): -423.050654
Enthalpy at 298.15 K (Hartree): -423.04971
Free energy at 298.15 K (Hartree): -423.097247
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1883.3377416281
Atomization energy at 298.15 K (kcal/mol): -1893.9934719571
Atomization enthalpy at 298.15 K (kcal/mol): -1904.662379975
Atomization free energy at 298.15 K (kcal/mol): -1756.833182246