Molecule SMILES: CC12OC1CC=CC=C2
Rotational constants A, B, C (GHz): 2.63604, 1.62862, 1.22231
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1074.998
Zero-point vibrational energy (Hartree): 0.159957
Internal energy at 0 K (Hartree): -385.888606
Internal energy at 298.15 K (Hartree): -385.88064
Enthalpy at 298.15 K (Hartree): -385.879695
Free energy at 298.15 K (Hartree): -385.920673
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1912.095851589
Atomization energy at 298.15 K (kcal/mol): -1923.9846371031
Atomization enthalpy at 298.15 K (kcal/mol): -1934.652917612
Atomization free energy at 298.15 K (kcal/mol): -1782.963284515