Molecule SMILES: CC1C(O)C(=O)C11CO1
Rotational constants A, B, C (GHz): 2.11273, 1.73782, 1.11364
Dipole moment mu (Debye): 2.1095
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1097.64
Zero-point vibrational energy (Hartree): 0.133264
Internal energy at 0 K (Hartree): -458.934241
Internal energy at 298.15 K (Hartree): -458.92517
Enthalpy at 298.15 K (Hartree): -458.924226
Free energy at 298.15 K (Hartree): -458.968603
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1667.7231391921
Atomization energy at 298.15 K (kcal/mol): -1677.1401667551
Atomization enthalpy at 298.15 K (kcal/mol): -1686.623082763
Atomization free energy at 298.15 K (kcal/mol): -1552.889619701