Molecule SMILES: CC1C=C(C)CC2OC12
Rotational constants A, B, C (GHz): 2.42241, 1.53687, 1.06011
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1208.4044
Zero-point vibrational energy (Hartree): 0.182719
Internal energy at 0 K (Hartree): -387.101673
Internal energy at 298.15 K (Hartree): -387.092956
Enthalpy at 298.15 K (Hartree): -387.092012
Free energy at 298.15 K (Hartree): -387.134815
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -2045.4546917781
Atomization energy at 298.15 K (kcal/mol): -2058.6493235211
Atomization enthalpy at 298.15 K (kcal/mol): -2070.504223549
Atomization free energy at 298.15 K (kcal/mol): -1903.6257351071