Molecule SMILES: COc1ccc[nH]1
Rotational constants A, B, C (GHz): 7.38584, 2.08673, 1.64418
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 734.5473
Zero-point vibrational energy (Hartree): 0.114342
Internal energy at 0 K (Hartree): -324.593866
Internal energy at 298.15 K (Hartree): -324.587081
Enthalpy at 298.15 K (Hartree): -324.586137
Free energy at 298.15 K (Hartree): -324.626459
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1386.578399395
Atomization energy at 298.15 K (kcal/mol): -1394.763626791
Atomization enthalpy at 298.15 K (kcal/mol): -1402.468809802
Atomization free energy at 298.15 K (kcal/mol): -1295.778474604