Molecule SMILES: CC(O)C1COC2CC12
Rotational constants A, B, C (GHz): 3.02512, 1.21709, 0.9744
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1257.5773
Zero-point vibrational energy (Hartree): 0.182583
Internal energy at 0 K (Hartree): -424.210685
Internal energy at 298.15 K (Hartree): -424.201827
Enthalpy at 298.15 K (Hartree): -424.200883
Free energy at 298.15 K (Hartree): -424.244113
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1977.1848501231
Atomization energy at 298.15 K (kcal/mol): -1990.290375588
Atomization enthalpy at 298.15 K (kcal/mol): -2002.145275616
Atomization free energy at 298.15 K (kcal/mol): -1835.279337354