Molecule SMILES: OC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.94849, 2.26914, 1.89026
Dipole moment mu (Debye): 2.4421
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 736.8814
Zero-point vibrational energy (Hartree): 0.132663
Internal energy at 0 K (Hartree): -383.700174
Internal energy at 298.15 K (Hartree): -383.694171
Enthalpy at 298.15 K (Hartree): -383.693226
Free energy at 298.15 K (Hartree): -383.73011
Heat capacity at 298.15 K (cal/mol K): 24.724
Atomization energy at 0 K (kcal/mol): -1561.3678938001
Atomization energy at 298.15 K (kcal/mol): -1571.821566231
Atomization enthalpy at 298.15 K (kcal/mol): -1580.711486234
Atomization free energy at 298.15 K (kcal/mol): -1453.140161552