Molecule SMILES: CC12COC3C1CCC23
Rotational constants A, B, C (GHz): 2.55576, 1.94775, 1.48076
Dipole moment mu (Debye): 1.7336
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 980.302
Zero-point vibrational energy (Hartree): 0.185473
Internal energy at 0 K (Hartree): -387.08901
Internal energy at 298.15 K (Hartree): -387.081732
Enthalpy at 298.15 K (Hartree): -387.080788
Free energy at 298.15 K (Hartree): -387.120132
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -2037.508545311
Atomization energy at 298.15 K (kcal/mol): -2051.606162505
Atomization enthalpy at 298.15 K (kcal/mol): -2063.461062533
Atomization free energy at 298.15 K (kcal/mol): -1894.41202046