Molecule SMILES: CC1=CC(CO)OC1
Rotational constants A, B, C (GHz): 5.21015, 1.22917, 1.07902
Dipole moment mu (Debye): 3.1153
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1120.4812
Zero-point vibrational energy (Hartree): 0.153447
Internal energy at 0 K (Hartree): -384.94606
Internal energy at 298.15 K (Hartree): -384.937763
Enthalpy at 298.15 K (Hartree): -384.936819
Free energy at 298.15 K (Hartree): -384.978981
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1715.32095186
Atomization energy at 298.15 K (kcal/mol): -1726.1122241331
Atomization enthalpy at 298.15 K (kcal/mol): -1736.188763655
Atomization free energy at 298.15 K (kcal/mol): -1595.595372205