Molecule SMILES: CC1CC1C1=CCOC1
Rotational constants A, B, C (GHz): 3.38725, 1.00045, 0.95524
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1355.9287
Zero-point vibrational energy (Hartree): 0.182667
Internal energy at 0 K (Hartree): -387.080985
Internal energy at 298.15 K (Hartree): -387.07193
Enthalpy at 298.15 K (Hartree): -387.070986
Free energy at 298.15 K (Hartree): -387.115748
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -2032.4727855861
Atomization energy at 298.15 K (kcal/mol): -2045.4553192871
Atomization enthalpy at 298.15 K (kcal/mol): -2057.310219315
Atomization free energy at 298.15 K (kcal/mol): -1891.6610210041