Molecule SMILES: Cc1ccc(n1C)O
Rotational constants A, B, C (GHz): 3.36767, 2.04026, 1.29104
Dipole moment mu (Debye): 1.0461
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 934.9865
Zero-point vibrational energy (Hartree): 0.141658
Internal energy at 0 K (Hartree): -363.900932
Internal energy at 298.15 K (Hartree): -363.892266
Enthalpy at 298.15 K (Hartree): -363.891322
Free energy at 298.15 K (Hartree): -363.93413
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1675.074407127
Atomization energy at 298.15 K (kcal/mol): -1684.745575835
Atomization enthalpy at 298.15 K (kcal/mol): -1694.229119352
Atomization free energy at 298.15 K (kcal/mol): -1562.156045104