Molecule SMILES: CC12COC3C(CC13)C2
Rotational constants A, B, C (GHz): 2.40914, 2.11231, 1.56781
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 953.9379
Zero-point vibrational energy (Hartree): 0.185778
Internal energy at 0 K (Hartree): -387.09093
Internal energy at 298.15 K (Hartree): -387.083896
Enthalpy at 298.15 K (Hartree): -387.082951
Free energy at 298.15 K (Hartree): -387.121769
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -2038.7133625911
Atomization energy at 298.15 K (kcal/mol): -2052.964091981
Atomization enthalpy at 298.15 K (kcal/mol): -2064.8183645
Atomization free energy at 298.15 K (kcal/mol): -1895.439252693