Molecule SMILES: CC12OC1C=CC2(C)O
Rotational constants A, B, C (GHz): 2.15829, 1.91332, 1.46181
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1000.3549
Zero-point vibrational energy (Hartree): 0.15698
Internal energy at 0 K (Hartree): -423.019425
Internal energy at 298.15 K (Hartree): -423.010491
Enthalpy at 298.15 K (Hartree): -423.009547
Free energy at 298.15 K (Hartree): -423.052176
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1857.5100986971
Atomization energy at 298.15 K (kcal/mol): -1868.79082799
Atomization enthalpy at 298.15 K (kcal/mol): -1879.459736008
Atomization free energy at 298.15 K (kcal/mol): -1728.550724107