Molecule SMILES: CC1=CC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 3.77212, 1.11635, 0.91848
Dipole moment mu (Debye): 2.0655
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1273.6249
Zero-point vibrational energy (Hartree): 0.13568
Internal energy at 0 K (Hartree): -421.839852
Internal energy at 298.15 K (Hartree): -421.831638
Enthalpy at 298.15 K (Hartree): -421.830694
Free energy at 298.15 K (Hartree): -421.873282
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1745.1690449541
Atomization energy at 298.15 K (kcal/mol): -1755.1244752391
Atomization enthalpy at 298.15 K (kcal/mol): -1764.607391247
Atomization free energy at 298.15 K (kcal/mol): -1630.0067107471