Molecule SMILES: OC1C(=O)CC11CCC1
Rotational constants A, B, C (GHz): 2.95804, 1.3287, 1.12749
Dipole moment mu (Debye): 2.2319
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1135.1596
Zero-point vibrational energy (Hartree): 0.158146
Internal energy at 0 K (Hartree): -423.018131
Internal energy at 298.15 K (Hartree): -423.009455
Enthalpy at 298.15 K (Hartree): -423.008511
Free energy at 298.15 K (Hartree): -423.051615
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1856.698102051
Atomization energy at 298.15 K (kcal/mol): -1868.140728666
Atomization enthalpy at 298.15 K (kcal/mol): -1878.809636684
Atomization free energy at 298.15 K (kcal/mol): -1728.198691558