Molecule SMILES: OCCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.19282, 0.86266, 0.83131
Dipole moment mu (Debye): 2.0739
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1471.2213
Zero-point vibrational energy (Hartree): 0.182837
Internal energy at 0 K (Hartree): -424.166602
Internal energy at 298.15 K (Hartree): -424.157889
Enthalpy at 298.15 K (Hartree): -424.156944
Free energy at 298.15 K (Hartree): -424.201109
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1949.5223708761
Atomization energy at 298.15 K (kcal/mol): -1962.718885146
Atomization enthalpy at 298.15 K (kcal/mol): -1974.573157665
Atomization free energy at 298.15 K (kcal/mol): -1808.293940318