Molecule SMILES: Cc1cocc1C
Rotational constants A, B, C (GHz): 3.65038, 3.1105, 1.71507
Dipole moment mu (Debye): 1.0697
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 727.9662
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -308.557865
Internal energy at 298.15 K (Hartree): -308.550869
Enthalpy at 298.15 K (Hartree): -308.549925
Free energy at 298.15 K (Hartree): -308.588663
Heat capacity at 298.15 K (cal/mol K): 25.392
Atomization energy at 0 K (kcal/mol): -1512.59161923
Atomization energy at 298.15 K (kcal/mol): -1521.53362248
Atomization enthalpy at 298.15 K (kcal/mol): -1529.831801496
Atomization free energy at 298.15 K (kcal/mol): -1414.287941817