Molecule SMILES: C1OC1C12CCCC1O2
Rotational constants A, B, C (GHz): 3.55502, 1.21797, 1.10358
Dipole moment mu (Debye): 0.572
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1160.6447
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -423.001728
Internal energy at 298.15 K (Hartree): -422.993894
Enthalpy at 298.15 K (Hartree): -422.99295
Free energy at 298.15 K (Hartree): -423.034429
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1846.4050719241
Atomization energy at 298.15 K (kcal/mol): -1858.376061117
Atomization enthalpy at 298.15 K (kcal/mol): -1869.044969135
Atomization free energy at 298.15 K (kcal/mol): -1717.414321884