Molecule SMILES: CC12CCC3C1COC23
Rotational constants A, B, C (GHz): 2.58827, 1.97007, 1.47489
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 978.4917
Zero-point vibrational energy (Hartree): 0.185511
Internal energy at 0 K (Hartree): -387.089532
Internal energy at 298.15 K (Hartree): -387.082277
Enthalpy at 298.15 K (Hartree): -387.081332
Free energy at 298.15 K (Hartree): -387.120632
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -2037.8361050091
Atomization energy at 298.15 K (kcal/mol): -2051.9481549101
Atomization enthalpy at 298.15 K (kcal/mol): -2063.802427429
Atomization free energy at 298.15 K (kcal/mol): -1894.7257749601