Molecule SMILES: C1C2OC3CC3C=CC12
Rotational constants A, B, C (GHz): 3.03841, 1.68498, 1.2297
Dipole moment mu (Debye): 1.0886
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1036.1135
Zero-point vibrational energy (Hartree): 0.161241
Internal energy at 0 K (Hartree): -385.859038
Internal energy at 298.15 K (Hartree): -385.851915
Enthalpy at 298.15 K (Hartree): -385.850971
Free energy at 298.15 K (Hartree): -385.8902
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1893.541665477
Atomization energy at 298.15 K (kcal/mol): -1905.959441078
Atomization enthalpy at 298.15 K (kcal/mol): -1916.628349096
Atomization free energy at 298.15 K (kcal/mol): -1763.841202758