Molecule SMILES: CC1=C(C)C(O)C2OC12
Rotational constants A, B, C (GHz): 2.14991, 1.83626, 1.1212
Dipole moment mu (Debye): 2.2374
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1119.4728
Zero-point vibrational energy (Hartree): 0.158116
Internal energy at 0 K (Hartree): -423.022074
Internal energy at 298.15 K (Hartree): -423.013148
Enthalpy at 298.15 K (Hartree): -423.012204
Free energy at 298.15 K (Hartree): -423.055403
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1859.172370038
Atomization energy at 298.15 K (kcal/mol): -1870.4581194031
Atomization enthalpy at 298.15 K (kcal/mol): -1881.127027421
Atomization free energy at 298.15 K (kcal/mol): -1730.5756956501