Molecule SMILES: CC1C=CC2CC1C2O
Rotational constants A, B, C (GHz): 2.47912, 1.612, 1.27261
Dipole moment mu (Debye): 1.1235
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1089.0501
Zero-point vibrational energy (Hartree): 0.184216
Internal energy at 0 K (Hartree): -387.085986
Internal energy at 298.15 K (Hartree): -387.077931
Enthalpy at 298.15 K (Hartree): -387.076987
Free energy at 298.15 K (Hartree): -387.117896
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -2035.6109580951
Atomization energy at 298.15 K (kcal/mol): -2049.2210007961
Atomization enthalpy at 298.15 K (kcal/mol): -2061.075900824
Atomization free energy at 298.15 K (kcal/mol): -1893.008910336