Molecule SMILES: OC1C2(O)CCC12C=O
Rotational constants A, B, C (GHz): 2.1942, 1.38467, 1.26383
Dipole moment mu (Debye): 3.8703
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1095.9511
Zero-point vibrational energy (Hartree): 0.134035
Internal energy at 0 K (Hartree): -458.938227
Internal energy at 298.15 K (Hartree): -458.929451
Enthalpy at 298.15 K (Hartree): -458.928507
Free energy at 298.15 K (Hartree): -458.971437
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1670.2243900661
Atomization energy at 298.15 K (kcal/mol): -1679.826532784
Atomization enthalpy at 298.15 K (kcal/mol): -1689.309448792
Atomization free energy at 298.15 K (kcal/mol): -1554.667980207