Molecule SMILES: Cc1[nH]cc(n1)OC
Rotational constants A, B, C (GHz): 4.6964, 1.48576, 1.14487
Dipole moment mu (Debye): 2.668
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1030.7271
Zero-point vibrational energy (Hartree): 0.130806
Internal energy at 0 K (Hartree): -379.9601
Internal energy at 298.15 K (Hartree): -379.951836
Enthalpy at 298.15 K (Hartree): -379.950892
Free energy at 298.15 K (Hartree): -379.99376
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1563.598688295
Atomization energy at 298.15 K (kcal/mol): -1572.632935368
Atomization enthalpy at 298.15 K (kcal/mol): -1581.52348288
Atomization free energy at 298.15 K (kcal/mol): -1457.347609397