Molecule SMILES: CC1C2OC1C2CO
Rotational constants A, B, C (GHz): 4.3651, 1.33444, 1.21932
Dipole moment mu (Debye): 3.0078
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1048.0303
Zero-point vibrational energy (Hartree): 0.152885
Internal energy at 0 K (Hartree): -384.858365
Internal energy at 298.15 K (Hartree): -384.850419
Enthalpy at 298.15 K (Hartree): -384.849475
Free energy at 298.15 K (Hartree): -384.89086
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1660.2915501051
Atomization energy at 298.15 K (kcal/mol): -1671.303078037
Atomization enthalpy at 298.15 K (kcal/mol): -1681.379617559
Atomization free energy at 298.15 K (kcal/mol): -1540.298651616