Molecule SMILES: OC1C2CC(O)C12C=O
Rotational constants A, B, C (GHz): 2.29819, 1.47332, 1.30371
Dipole moment mu (Debye): 1.3777
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1053.0229
Zero-point vibrational energy (Hartree): 0.13516
Internal energy at 0 K (Hartree): -458.939547
Internal energy at 298.15 K (Hartree): -458.931223
Enthalpy at 298.15 K (Hartree): -458.930279
Free energy at 298.15 K (Hartree): -458.972418
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1671.0527019461
Atomization energy at 298.15 K (kcal/mol): -1680.9384787321
Atomization enthalpy at 298.15 K (kcal/mol): -1690.42139474
Atomization free energy at 298.15 K (kcal/mol): -1555.283566536