Molecule SMILES: OC1C2OC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.40035, 2.01428, 1.5388
Dipole moment mu (Debye): 1.0352
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 904.9514
Zero-point vibrational energy (Hartree): 0.13609
Internal energy at 0 K (Hartree): -458.908209
Internal energy at 298.15 K (Hartree): -458.900893
Enthalpy at 298.15 K (Hartree): -458.899948
Free energy at 298.15 K (Hartree): -458.939554
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1651.3878249041
Atomization energy at 298.15 K (kcal/mol): -1661.906130762
Atomization enthalpy at 298.15 K (kcal/mol): -1671.388419261
Atomization free energy at 298.15 K (kcal/mol): -1534.66111076