Molecule SMILES: O=C1CC(O1)C1COC1
Rotational constants A, B, C (GHz): 5.31611, 0.8818, 0.80197
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1373.9011
Zero-point vibrational energy (Hartree): 0.136137
Internal energy at 0 K (Hartree): -458.96344
Internal energy at 298.15 K (Hartree): -458.955387
Enthalpy at 298.15 K (Hartree): -458.954443
Free energy at 298.15 K (Hartree): -458.997487
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1686.0457744831
Atomization energy at 298.15 K (kcal/mol): -1696.101606208
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5845222161
Atomization free energy at 298.15 K (kcal/mol): -1571.014589657