Molecule SMILES: COC(=O)CC1COC1
Rotational constants A, B, C (GHz): 5.19807, 0.76048, 0.70035
Dipole moment mu (Debye): 2.968
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1608.3579
Zero-point vibrational energy (Hartree): 0.157865
Internal energy at 0 K (Hartree): -460.172303
Internal energy at 298.15 K (Hartree): -460.162592
Enthalpy at 298.15 K (Hartree): -460.161648
Free energy at 298.15 K (Hartree): -460.209056
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1816.7665668361
Atomization energy at 298.15 K (kcal/mol): -1827.5590941271
Atomization enthalpy at 298.15 K (kcal/mol): -1838.228002145
Atomization free energy at 298.15 K (kcal/mol): -1690.062459592