Molecule SMILES: CC1(O)C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.78876, 1.57012, 1.36963
Dipole moment mu (Debye): 2.8642
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 986.2575
Zero-point vibrational energy (Hartree): 0.134593
Internal energy at 0 K (Hartree): -458.947477
Internal energy at 298.15 K (Hartree): -458.939523
Enthalpy at 298.15 K (Hartree): -458.938579
Free energy at 298.15 K (Hartree): -458.979494
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1676.0288483161
Atomization energy at 298.15 K (kcal/mol): -1686.146803432
Atomization enthalpy at 298.15 K (kcal/mol): -1695.62971944
Atomization free energy at 298.15 K (kcal/mol): -1559.72382022