Molecule SMILES: CCC12OCC1C2OC
Rotational constants A, B, C (GHz): 2.60161, 1.23688, 1.0235
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1291.7848
Zero-point vibrational energy (Hartree): 0.180638
Internal energy at 0 K (Hartree): -424.172288
Internal energy at 298.15 K (Hartree): -424.162667
Enthalpy at 298.15 K (Hartree): -424.161722
Free energy at 298.15 K (Hartree): -424.207037
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1953.0903870501
Atomization energy at 298.15 K (kcal/mol): -1965.717123148
Atomization enthalpy at 298.15 K (kcal/mol): -1977.571395667
Atomization free energy at 298.15 K (kcal/mol): -1812.01381367