Molecule SMILES: CC1=CC2(C)OC2C1O
Rotational constants A, B, C (GHz): 2.82758, 1.4568, 1.08382
Dipole moment mu (Debye): 2.177
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1157.4103
Zero-point vibrational energy (Hartree): 0.157865
Internal energy at 0 K (Hartree): -423.024777
Internal energy at 298.15 K (Hartree): -423.015928
Enthalpy at 298.15 K (Hartree): -423.014984
Free energy at 298.15 K (Hartree): -423.057803
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1860.868526865
Atomization energy at 298.15 K (kcal/mol): -1872.202594423
Atomization enthalpy at 298.15 K (kcal/mol): -1882.8715024411
Atomization free energy at 298.15 K (kcal/mol): -1732.08171725