Molecule SMILES: CC1(OC11COC1)C=O
Rotational constants A, B, C (GHz): 3.08961, 1.17241, 1.02789
Dipole moment mu (Debye): 1.1436
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1188.3834
Zero-point vibrational energy (Hartree): 0.132642
Internal energy at 0 K (Hartree): -458.92878
Internal energy at 298.15 K (Hartree): -458.919825
Enthalpy at 298.15 K (Hartree): -458.918881
Free energy at 298.15 K (Hartree): -458.962871
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1664.2963125431
Atomization energy at 298.15 K (kcal/mol): -1673.7861311501
Atomization enthalpy at 298.15 K (kcal/mol): -1683.2690471581
Atomization free energy at 298.15 K (kcal/mol): -1549.292738113