Molecule SMILES: C1CCC(=O)CC(=O)C1
Rotational constants A, B, C (GHz): 2.17042, 1.5841, 1.1003
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1139.2375
Zero-point vibrational energy (Hartree): 0.159954
Internal energy at 0 K (Hartree): -423.080833
Internal energy at 298.15 K (Hartree): -423.072428
Enthalpy at 298.15 K (Hartree): -423.071484
Free energy at 298.15 K (Hartree): -423.114511
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1896.0441713691
Atomization energy at 298.15 K (kcal/mol): -1907.6568529231
Atomization enthalpy at 298.15 K (kcal/mol): -1918.325760941
Atomization free energy at 298.15 K (kcal/mol): -1767.6664976221