Molecule SMILES: CC1=CCOC2CC12C
Rotational constants A, B, C (GHz): 2.18384, 1.79037, 1.22101
Dipole moment mu (Debye): 1.4941
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1115.9478
Zero-point vibrational energy (Hartree): 0.182399
Internal energy at 0 K (Hartree): -387.087657
Internal energy at 298.15 K (Hartree): -387.078885
Enthalpy at 298.15 K (Hartree): -387.07794
Free energy at 298.15 K (Hartree): -387.12046
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -2036.659525634
Atomization energy at 298.15 K (kcal/mol): -2049.8196443821
Atomization enthalpy at 298.15 K (kcal/mol): -2061.673916901
Atomization free energy at 298.15 K (kcal/mol): -1894.617843412