Molecule SMILES: COc1ccc(cn1)O
Rotational constants A, B, C (GHz): 4.93166, 1.03976, 0.86336
Dipole moment mu (Debye): 1.8733
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1284.6824
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -437.943348
Internal energy at 298.15 K (Hartree): -437.935312
Enthalpy at 298.15 K (Hartree): -437.934368
Free energy at 298.15 K (Hartree): -437.975941
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1661.5095450741
Atomization energy at 298.15 K (kcal/mol): -1670.687491708
Atomization enthalpy at 298.15 K (kcal/mol): -1679.577411711
Atomization free energy at 298.15 K (kcal/mol): -1552.199359801