Molecule SMILES: COC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.63152, 1.15777, 0.96014
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1224.1571
Zero-point vibrational energy (Hartree): 0.134877
Internal energy at 0 K (Hartree): -458.948341
Internal energy at 298.15 K (Hartree): -458.939766
Enthalpy at 298.15 K (Hartree): -458.938822
Free energy at 298.15 K (Hartree): -458.98225
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1676.5710160921
Atomization energy at 298.15 K (kcal/mol): -1686.299288119
Atomization enthalpy at 298.15 K (kcal/mol): -1695.782204127
Atomization free energy at 298.15 K (kcal/mol): -1561.4532350241