Molecule SMILES: OCCC12CC1OC2
Rotational constants A, B, C (GHz): 5.43743, 1.07474, 1.00436
Dipole moment mu (Debye): 2.1308
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1175.8422
Zero-point vibrational energy (Hartree): 0.153141
Internal energy at 0 K (Hartree): -384.884901
Internal energy at 298.15 K (Hartree): -384.876786
Enthalpy at 298.15 K (Hartree): -384.875841
Free energy at 298.15 K (Hartree): -384.917873
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1676.9431289291
Atomization energy at 298.15 K (kcal/mol): -1687.8486078401
Atomization enthalpy at 298.15 K (kcal/mol): -1697.924519853
Atomization free energy at 298.15 K (kcal/mol): -1557.2495522331