Molecule SMILES: C1CC1OC1CC=CC1
Rotational constants A, B, C (GHz): 3.89031, 0.98778, 0.89189
Dipole moment mu (Debye): 1.0061
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1382.0053
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -387.075724
Internal energy at 298.15 K (Hartree): -387.06717
Enthalpy at 298.15 K (Hartree): -387.066225
Free energy at 298.15 K (Hartree): -387.10992
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -2029.171460737
Atomization energy at 298.15 K (kcal/mol): -2042.468376447
Atomization enthalpy at 298.15 K (kcal/mol): -2054.322648966
Atomization free energy at 298.15 K (kcal/mol): -1888.003898552