Molecule SMILES: CC12OCC1=CC1CC21
Rotational constants A, B, C (GHz): 2.73941, 1.76766, 1.48991
Dipole moment mu (Debye): 1.3029
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 973.1599
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -385.845224
Internal energy at 298.15 K (Hartree): -385.837767
Enthalpy at 298.15 K (Hartree): -385.836823
Free energy at 298.15 K (Hartree): -385.876593
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1884.873256151
Atomization energy at 298.15 K (kcal/mol): -1897.081443746
Atomization enthalpy at 298.15 K (kcal/mol): -1907.750351764
Atomization free energy at 298.15 K (kcal/mol): -1755.302687795