Molecule SMILES: CCC1CC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.26997, 1.1183, 0.867
Dipole moment mu (Debye): 5.3658
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1309.8687
Zero-point vibrational energy (Hartree): 0.13492
Internal energy at 0 K (Hartree): -459.023326
Internal energy at 298.15 K (Hartree): -459.014668
Enthalpy at 298.15 K (Hartree): -459.013724
Free energy at 298.15 K (Hartree): -459.057481
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1723.6247784571
Atomization energy at 298.15 K (kcal/mol): -1733.300967237
Atomization enthalpy at 298.15 K (kcal/mol): -1742.7838832451
Atomization free energy at 298.15 K (kcal/mol): -1608.661364603