Molecule SMILES: CC1(O)C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.29505, 1.54122, 1.3661
Dipole moment mu (Debye): 2.2796
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1032.1735
Zero-point vibrational energy (Hartree): 0.132999
Internal energy at 0 K (Hartree): -458.900878
Internal energy at 298.15 K (Hartree): -458.892342
Enthalpy at 298.15 K (Hartree): -458.891398
Free energy at 298.15 K (Hartree): -458.934219
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1646.7875564251
Atomization energy at 298.15 K (kcal/mol): -1656.540301303
Atomization enthalpy at 298.15 K (kcal/mol): -1666.023217311
Atomization free energy at 298.15 K (kcal/mol): -1531.3133502451