Molecule SMILES: COC(=O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.46488, 0.95666, 0.89314
Dipole moment mu (Debye): 2.8261
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1404.7041
Zero-point vibrational energy (Hartree): 0.155752
Internal energy at 0 K (Hartree): -460.18444
Internal energy at 298.15 K (Hartree): -460.174294
Enthalpy at 298.15 K (Hartree): -460.17335
Free energy at 298.15 K (Hartree): -460.219866
Heat capacity at 298.15 K (cal/mol K): 35.759
Atomization energy at 0 K (kcal/mol): -1824.3826435691
Atomization energy at 298.15 K (kcal/mol): -1834.902204445
Atomization enthalpy at 298.15 K (kcal/mol): -1845.5711124631
Atomization free energy at 298.15 K (kcal/mol): -1696.8458318821