Molecule SMILES: C1C2OC3CC4C2C1C34
Rotational constants A, B, C (GHz): 3.09075, 2.14224, 1.77295
Dipole moment mu (Debye): 1.387
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 847.2205
Zero-point vibrational energy (Hartree): 0.163077
Internal energy at 0 K (Hartree): -385.836598
Internal energy at 298.15 K (Hartree): -385.830723
Enthalpy at 298.15 K (Hartree): -385.829779
Free energy at 298.15 K (Hartree): -385.866377
Heat capacity at 298.15 K (cal/mol K): 26.221
Atomization energy at 0 K (kcal/mol): -1879.460363517
Atomization energy at 298.15 K (kcal/mol): -1892.66127035
Atomization enthalpy at 298.15 K (kcal/mol): -1903.330178368
Atomization free energy at 298.15 K (kcal/mol): -1748.892055851