Molecule SMILES: C1CC(=O)CC(=O)OC1
Rotational constants A, B, C (GHz): 2.40151, 1.63598, 1.15026
Dipole moment mu (Debye): 3.0331
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1064.7372
Zero-point vibrational energy (Hartree): 0.136228
Internal energy at 0 K (Hartree): -459.012881
Internal energy at 298.15 K (Hartree): -459.004804
Enthalpy at 298.15 K (Hartree): -459.003859
Free energy at 298.15 K (Hartree): -459.046045
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1717.0704469521
Atomization energy at 298.15 K (kcal/mol): -1727.1112184611
Atomization enthalpy at 298.15 K (kcal/mol): -1736.59350696
Atomization free energy at 298.15 K (kcal/mol): -1601.485171679