Molecule SMILES: COC(C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.45685, 1.1566, 1.05221
Dipole moment mu (Debye): 2.6409
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1260.886
Zero-point vibrational energy (Hartree): 0.155826
Internal energy at 0 K (Hartree): -460.139005
Internal energy at 298.15 K (Hartree): -460.129021
Enthalpy at 298.15 K (Hartree): -460.128077
Free energy at 298.15 K (Hartree): -460.174427
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1795.8717721541
Atomization energy at 298.15 K (kcal/mol): -1806.492989488
Atomization enthalpy at 298.15 K (kcal/mol): -1817.161897506
Atomization free energy at 298.15 K (kcal/mol): -1668.332450431