Molecule SMILES: Cc1c(cc[nH]1)OC
Rotational constants A, B, C (GHz): 3.24809, 1.88683, 1.21173
Dipole moment mu (Debye): 1.272
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 991.1532
Zero-point vibrational energy (Hartree): 0.142241
Internal energy at 0 K (Hartree): -363.890356
Internal energy at 298.15 K (Hartree): -363.881952
Enthalpy at 298.15 K (Hartree): -363.881008
Free energy at 298.15 K (Hartree): -363.923644
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1668.4378719431
Atomization energy at 298.15 K (kcal/mol): -1678.273448009
Atomization enthalpy at 298.15 K (kcal/mol): -1687.756991526
Atomization free energy at 298.15 K (kcal/mol): -1555.57598573