Molecule SMILES: CC1=CC2OC2C1(C)O
Rotational constants A, B, C (GHz): 2.26212, 1.74925, 1.33598
Dipole moment mu (Debye): 2.0523
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1044.8679
Zero-point vibrational energy (Hartree): 0.157171
Internal energy at 0 K (Hartree): -423.018295
Internal energy at 298.15 K (Hartree): -423.009304
Enthalpy at 298.15 K (Hartree): -423.008359
Free energy at 298.15 K (Hartree): -423.051324
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1856.8010135271
Atomization energy at 298.15 K (kcal/mol): -1868.045974807
Atomization enthalpy at 298.15 K (kcal/mol): -1878.714255316
Atomization free energy at 298.15 K (kcal/mol): -1728.0160864391