Molecule SMILES: Cc1c[nH]cc1OC
Rotational constants A, B, C (GHz): 3.15138, 1.92369, 1.21266
Dipole moment mu (Debye): 2.2277
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 989.7543
Zero-point vibrational energy (Hartree): 0.142317
Internal energy at 0 K (Hartree): -363.889676
Internal energy at 298.15 K (Hartree): -363.881315
Enthalpy at 298.15 K (Hartree): -363.880371
Free energy at 298.15 K (Hartree): -363.922436
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1668.011165823
Atomization energy at 298.15 K (kcal/mol): -1677.873724776
Atomization enthalpy at 298.15 K (kcal/mol): -1687.357268293
Atomization free energy at 298.15 K (kcal/mol): -1554.817954858