Molecule SMILES: OC1C(=O)CCC11CO1
Rotational constants A, B, C (GHz): 2.6233, 1.58739, 1.12554
Dipole moment mu (Debye): 2.6135
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1067.2744
Zero-point vibrational energy (Hartree): 0.135102
Internal energy at 0 K (Hartree): -458.967508
Internal energy at 298.15 K (Hartree): -458.959406
Enthalpy at 298.15 K (Hartree): -458.958461
Free energy at 298.15 K (Hartree): -459.000351
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1688.5984810951
Atomization energy at 298.15 K (kcal/mol): -1698.623564879
Atomization enthalpy at 298.15 K (kcal/mol): -1708.105853378
Atomization free energy at 298.15 K (kcal/mol): -1572.8117754331