Molecule SMILES: CC1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.54177, 1.66624, 1.1808
Dipole moment mu (Debye): 4.641
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 990.9672
Zero-point vibrational energy (Hartree): 0.129543
Internal energy at 0 K (Hartree): -383.785503
Internal energy at 298.15 K (Hartree): -383.77784
Enthalpy at 298.15 K (Hartree): -383.776896
Free energy at 298.15 K (Hartree): -383.817657
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1614.9126092611
Atomization energy at 298.15 K (kcal/mol): -1624.3246167521
Atomization enthalpy at 298.15 K (kcal/mol): -1633.2151642641
Atomization free energy at 298.15 K (kcal/mol): -1508.076691975