Molecule SMILES: COc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.67748, 2.1277, 1.68365
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 55.6
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 708.4057
Zero-point vibrational energy (Hartree): 0.103681
Internal energy at 0 K (Hartree): -340.646768
Internal energy at 298.15 K (Hartree): -340.640444
Enthalpy at 298.15 K (Hartree): -340.6395
Free energy at 298.15 K (Hartree): -340.676948
Heat capacity at 298.15 K (cal/mol K): 22.759
Atomization energy at 0 K (kcal/mol): -1271.170709169
Atomization energy at 298.15 K (kcal/mol): -1278.756037961
Atomization enthalpy at 298.15 K (kcal/mol): -1285.868224967
Atomization free energy at 298.15 K (kcal/mol): -1185.233979128