Molecule SMILES: CCC1OC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.523, 1.32617, 0.96798
Dipole moment mu (Debye): 4.2834
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1229.6725
Zero-point vibrational energy (Hartree): 0.134448
Internal energy at 0 K (Hartree): -458.965796
Internal energy at 298.15 K (Hartree): -458.957191
Enthalpy at 298.15 K (Hartree): -458.956246
Free energy at 298.15 K (Hartree): -458.999461
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1687.5241856871
Atomization energy at 298.15 K (kcal/mol): -1697.233632444
Atomization enthalpy at 298.15 K (kcal/mol): -1706.715920943
Atomization free energy at 298.15 K (kcal/mol): -1572.2532924231