Molecule SMILES: COC(=O)C1COC1
Rotational constants A, B, C (GHz): 5.79082, 1.14242, 1.11441
Dipole moment mu (Debye): 2.9118
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1097.9906
Zero-point vibrational energy (Hartree): 0.129904
Internal energy at 0 K (Hartree): -420.881548
Internal energy at 298.15 K (Hartree): -420.873224
Enthalpy at 298.15 K (Hartree): -420.87228
Free energy at 298.15 K (Hartree): -420.916358
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1538.5058584031
Atomization energy at 298.15 K (kcal/mol): -1547.502454936
Atomization enthalpy at 298.15 K (kcal/mol): -1556.393002448
Atomization free energy at 298.15 K (kcal/mol): -1433.080581349