Molecule SMILES: OC12CCC3C1COC23
Rotational constants A, B, C (GHz): 2.70354, 1.9848, 1.51101
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 926.945
Zero-point vibrational energy (Hartree): 0.162339
Internal energy at 0 K (Hartree): -423.018277
Internal energy at 298.15 K (Hartree): -423.011455
Enthalpy at 298.15 K (Hartree): -423.01051
Free energy at 298.15 K (Hartree): -423.048978
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1856.7897183651
Atomization energy at 298.15 K (kcal/mol): -1869.3957466661
Atomization enthalpy at 298.15 K (kcal/mol): -1880.064027175
Atomization free energy at 298.15 K (kcal/mol): -1726.543950325