Molecule SMILES: CC1OC(C)C=CC=C1
Rotational constants A, B, C (GHz): 2.15913, 1.63278, 1.00503
Dipole moment mu (Debye): 0.8805
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1241.8621
Zero-point vibrational energy (Hartree): 0.182385
Internal energy at 0 K (Hartree): -387.10167
Internal energy at 298.15 K (Hartree): -387.092729
Enthalpy at 298.15 K (Hartree): -387.091785
Free energy at 298.15 K (Hartree): -387.135245
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -2045.4528092511
Atomization energy at 298.15 K (kcal/mol): -2058.506878978
Atomization enthalpy at 298.15 K (kcal/mol): -2070.361779006
Atomization free energy at 298.15 K (kcal/mol): -1903.895563977