Molecule SMILES: CC1CC2OCC(O)C12
Rotational constants A, B, C (GHz): 2.05542, 1.92518, 1.23076
Dipole moment mu (Debye): 1.0971
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1084.4911
Zero-point vibrational energy (Hartree): 0.183644
Internal energy at 0 K (Hartree): -424.21511
Internal energy at 298.15 K (Hartree): -424.206616
Enthalpy at 298.15 K (Hartree): -424.205672
Free energy at 298.15 K (Hartree): -424.248137
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1979.9615774481
Atomization energy at 298.15 K (kcal/mol): -1993.295516189
Atomization enthalpy at 298.15 K (kcal/mol): -2005.150416217
Atomization free energy at 298.15 K (kcal/mol): -1837.80443357