Molecule SMILES: OC12CC3OC1CC23O
Rotational constants A, B, C (GHz): 2.13239, 2.04825, 1.78453
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 886.4707
Zero-point vibrational energy (Hartree): 0.136188
Internal energy at 0 K (Hartree): -458.910402
Internal energy at 298.15 K (Hartree): -458.903108
Enthalpy at 298.15 K (Hartree): -458.902164
Free energy at 298.15 K (Hartree): -458.941505
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1652.7639521411
Atomization energy at 298.15 K (kcal/mol): -1663.296063197
Atomization enthalpy at 298.15 K (kcal/mol): -1672.7789792051
Atomization free energy at 298.15 K (kcal/mol): -1535.885380819