Molecule SMILES: CC1OC11C2CCC1O2
Rotational constants A, B, C (GHz): 3.0976, 1.42387, 1.26995
Dipole moment mu (Debye): 3.066
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1073.3637
Zero-point vibrational energy (Hartree): 0.159493
Internal energy at 0 K (Hartree): -422.98181
Internal energy at 298.15 K (Hartree): -422.974047
Enthalpy at 298.15 K (Hartree): -422.973102
Free energy at 298.15 K (Hartree): -423.01391
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1833.9063476621
Atomization energy at 298.15 K (kcal/mol): -1845.9218899941
Atomization enthalpy at 298.15 K (kcal/mol): -1856.590170503
Atomization free energy at 298.15 K (kcal/mol): -1704.5384647131