Molecule SMILES: OC1C(C=O)C11CCO1
Rotational constants A, B, C (GHz): 2.429, 1.26157, 1.0287
Dipole moment mu (Debye): 2.7458
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1197.503
Zero-point vibrational energy (Hartree): 0.133816
Internal energy at 0 K (Hartree): -458.924223
Internal energy at 298.15 K (Hartree): -458.915425
Enthalpy at 298.15 K (Hartree): -458.914481
Free energy at 298.15 K (Hartree): -458.958342
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1661.4367540301
Atomization energy at 298.15 K (kcal/mol): -1671.02509155
Atomization enthalpy at 298.15 K (kcal/mol): -1680.508007558
Atomization free energy at 298.15 K (kcal/mol): -1546.4507498521