Molecule SMILES: CC12CC3OC1CC23O
Rotational constants A, B, C (GHz): 2.17018, 1.97502, 1.75737
Dipole moment mu (Debye): 0.9617
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 930.6498
Zero-point vibrational energy (Hartree): 0.159425
Internal energy at 0 K (Hartree): -422.986115
Internal energy at 298.15 K (Hartree): -422.978419
Enthalpy at 298.15 K (Hartree): -422.977475
Free energy at 298.15 K (Hartree): -423.017604
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1836.6077739071
Atomization energy at 298.15 K (kcal/mol): -1848.665359342
Atomization enthalpy at 298.15 K (kcal/mol): -1859.3342673601
Atomization free energy at 298.15 K (kcal/mol): -1706.856482959