Molecule SMILES: OC1C2OC1C21CCC1
Rotational constants A, B, C (GHz): 4.14677, 1.20362, 1.06669
Dipole moment mu (Debye): 1.979
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1158.9504
Zero-point vibrational energy (Hartree): 0.159406
Internal energy at 0 K (Hartree): -422.939502
Internal energy at 298.15 K (Hartree): -422.931856
Enthalpy at 298.15 K (Hartree): -422.930912
Free energy at 298.15 K (Hartree): -422.971607
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1807.3576968901
Atomization energy at 298.15 K (kcal/mol): -1819.446657775
Atomization enthalpy at 298.15 K (kcal/mol): -1830.115565793
Atomization free energy at 298.15 K (kcal/mol): -1677.992951486