Molecule SMILES: CC12COC(C1)CC=C2
Rotational constants A, B, C (GHz): 2.58335, 1.79561, 1.44189
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1012.4887
Zero-point vibrational energy (Hartree): 0.185104
Internal energy at 0 K (Hartree): -387.116319
Internal energy at 298.15 K (Hartree): -387.108725
Enthalpy at 298.15 K (Hartree): -387.10778
Free energy at 298.15 K (Hartree): -387.147715
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -2054.645188592
Atomization energy at 298.15 K (kcal/mol): -2068.544512942
Atomization enthalpy at 298.15 K (kcal/mol): -2080.398785461
Atomization free energy at 298.15 K (kcal/mol): -1911.720601207