Molecule SMILES: OC1COC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.12654, 2.10641, 1.27573
Dipole moment mu (Debye): 2.2527
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 982.8554
Zero-point vibrational energy (Hartree): 0.136113
Internal energy at 0 K (Hartree): -458.967012
Internal energy at 298.15 K (Hartree): -458.959341
Enthalpy at 298.15 K (Hartree): -458.958397
Free energy at 298.15 K (Hartree): -458.999329
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1688.2872366311
Atomization energy at 298.15 K (kcal/mol): -1698.582776794
Atomization enthalpy at 298.15 K (kcal/mol): -1708.065692802
Atomization free energy at 298.15 K (kcal/mol): -1572.170461235