Molecule SMILES: CC1CC2OC1C2O
Rotational constants A, B, C (GHz): 3.59827, 1.81707, 1.58786
Dipole moment mu (Debye): 1.6008
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 879.4793
Zero-point vibrational energy (Hartree): 0.155141
Internal energy at 0 K (Hartree): -384.917048
Internal energy at 298.15 K (Hartree): -384.910002
Enthalpy at 298.15 K (Hartree): -384.909058
Free energy at 298.15 K (Hartree): -384.947896
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1697.1156607521
Atomization energy at 298.15 K (kcal/mol): -1708.6919467841
Atomization enthalpy at 298.15 K (kcal/mol): -1718.768486306
Atomization free energy at 298.15 K (kcal/mol): -1576.0892549401