Molecule SMILES: Cc1cc(cc(n1)C)O
Rotational constants A, B, C (GHz): 1.90417, 1.75831, 0.92459
Dipole moment mu (Debye): 2.007
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1257.2854
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -402.031693
Internal energy at 298.15 K (Hartree): -402.022677
Enthalpy at 298.15 K (Hartree): -402.021732
Free energy at 298.15 K (Hartree): -402.066608
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1853.2800605281
Atomization energy at 298.15 K (kcal/mol): -1863.620781339
Atomization enthalpy at 298.15 K (kcal/mol): -1873.696065843
Atomization free energy at 298.15 K (kcal/mol): -1732.312013053