Molecule SMILES: Cc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.70058, 3.2529, 1.74999
Dipole moment mu (Debye): 0.8011
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 694.6721
Zero-point vibrational energy (Hartree): 0.113634
Internal energy at 0 K (Hartree): -324.613156
Internal energy at 298.15 K (Hartree): -324.605898
Enthalpy at 298.15 K (Hartree): -324.604954
Free energy at 298.15 K (Hartree): -324.644885
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1398.683048005
Atomization energy at 298.15 K (kcal/mol): -1406.5714636441
Atomization enthalpy at 298.15 K (kcal/mol): -1414.276646655
Atomization free energy at 298.15 K (kcal/mol): -1307.340955438