Molecule SMILES: OC(C=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.36858, 1.21768, 1.08648
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1131.552
Zero-point vibrational energy (Hartree): 0.134111
Internal energy at 0 K (Hartree): -458.895474
Internal energy at 298.15 K (Hartree): -458.887311
Enthalpy at 298.15 K (Hartree): -458.886367
Free energy at 298.15 K (Hartree): -458.9289
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1643.3964977891
Atomization energy at 298.15 K (kcal/mol): -1653.3833035241
Atomization enthalpy at 298.15 K (kcal/mol): -1662.866219532
Atomization free energy at 298.15 K (kcal/mol): -1527.975629874