Molecule SMILES: COC(=O)C1CO1
Rotational constants A, B, C (GHz): 5.42771, 1.95347, 1.6045
Dipole moment mu (Debye): 1.8404
Isotropic polarizability alpha (Bohr^3): 51.08
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 763.9888
Zero-point vibrational energy (Hartree): 0.100435
Internal energy at 0 K (Hartree): -381.591448
Internal energy at 298.15 K (Hartree): -381.584224
Enthalpy at 298.15 K (Hartree): -381.58328
Free energy at 298.15 K (Hartree): -381.62334
Heat capacity at 298.15 K (cal/mol K): 24.09
Atomization energy at 0 K (kcal/mol): -1260.6561683651
Atomization energy at 298.15 K (kcal/mol): -1267.676739057
Atomization enthalpy at 298.15 K (kcal/mol): -1274.788926063
Atomization free energy at 298.15 K (kcal/mol): -1175.897900226