Molecule SMILES: OC12C3OC(CC1=O)C23
Rotational constants A, B, C (GHz): 2.70449, 2.00495, 1.39682
Dipole moment mu (Debye): 2.4205
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 897.0796
Zero-point vibrational energy (Hartree): 0.112278
Internal energy at 0 K (Hartree): -457.738377
Internal energy at 298.15 K (Hartree): -457.731413
Enthalpy at 298.15 K (Hartree): -457.730469
Free energy at 298.15 K (Hartree): -457.769565
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1545.1593363301
Atomization energy at 298.15 K (kcal/mol): -1554.121419868
Atomization enthalpy at 298.15 K (kcal/mol): -1562.4183438661
Atomization free energy at 298.15 K (kcal/mol): -1441.705065045