Molecule SMILES: CC1(O)C2OCC12C
Rotational constants A, B, C (GHz): 2.66332, 2.27506, 1.61651
Dipole moment mu (Debye): 0.7674
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 872.0833
Zero-point vibrational energy (Hartree): 0.151672
Internal energy at 0 K (Hartree): -384.894921
Internal energy at 298.15 K (Hartree): -384.886597
Enthalpy at 298.15 K (Hartree): -384.885653
Free energy at 298.15 K (Hartree): -384.926839
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1683.2307691091
Atomization energy at 298.15 K (kcal/mol): -1694.005098639
Atomization enthalpy at 298.15 K (kcal/mol): -1704.081638161
Atomization free energy at 298.15 K (kcal/mol): -1562.875797927