Molecule SMILES: COc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.29768, 1.93662, 1.22964
Dipole moment mu (Debye): 2.7542
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 938.0712
Zero-point vibrational energy (Hartree): 0.118765
Internal energy at 0 K (Hartree): -399.810616
Internal energy at 298.15 K (Hartree): -399.802493
Enthalpy at 298.15 K (Hartree): -399.801549
Free energy at 298.15 K (Hartree): -399.843085
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1482.067071434
Atomization energy at 298.15 K (kcal/mol): -1490.3012445321
Atomization enthalpy at 298.15 K (kcal/mol): -1498.598796039
Atomization free energy at 298.15 K (kcal/mol): -1381.80619345