Molecule SMILES: OC12C3COC1C(=O)C23
Rotational constants A, B, C (GHz): 2.35472, 1.90083, 1.46689
Dipole moment mu (Debye): 4.3045
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 918.7257
Zero-point vibrational energy (Hartree): 0.112677
Internal energy at 0 K (Hartree): -457.736813
Internal energy at 298.15 K (Hartree): -457.729629
Enthalpy at 298.15 K (Hartree): -457.728684
Free energy at 298.15 K (Hartree): -457.768371
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1544.1779122541
Atomization energy at 298.15 K (kcal/mol): -1553.001943812
Atomization enthalpy at 298.15 K (kcal/mol): -1561.298240301
Atomization free energy at 298.15 K (kcal/mol): -1440.955819299