Molecule SMILES: Cc1c[nH]c(c1O)C
Rotational constants A, B, C (GHz): 3.34084, 1.91715, 1.2369
Dipole moment mu (Debye): 1.4874
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 976.9494
Zero-point vibrational energy (Hartree): 0.141062
Internal energy at 0 K (Hartree): -363.906355
Internal energy at 298.15 K (Hartree): -363.897187
Enthalpy at 298.15 K (Hartree): -363.896243
Free energy at 298.15 K (Hartree): -363.940436
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1678.477388434
Atomization energy at 298.15 K (kcal/mol): -1687.833547624
Atomization enthalpy at 298.15 K (kcal/mol): -1697.317091141
Atomization free energy at 298.15 K (kcal/mol): -1566.113116858