Molecule SMILES: COc1cc[nH]c1OC
Rotational constants A, B, C (GHz): 2.04093, 1.7003, 0.96451
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1218.4915
Zero-point vibrational energy (Hartree): 0.146941
Internal energy at 0 K (Hartree): -439.087076
Internal energy at 298.15 K (Hartree): -439.077641
Enthalpy at 298.15 K (Hartree): -439.076697
Free energy at 298.15 K (Hartree): -439.122065
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1751.3575387121
Atomization energy at 298.15 K (kcal/mol): -1761.434705743
Atomization enthalpy at 298.15 K (kcal/mol): -1771.510617756
Atomization free energy at 298.15 K (kcal/mol): -1630.1799032311