Molecule SMILES: OC1C(O)C11CCC1O
Rotational constants A, B, C (GHz): 2.54753, 1.22402, 1.14726
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1174.7821
Zero-point vibrational energy (Hartree): 0.157753
Internal energy at 0 K (Hartree): -460.116695
Internal energy at 298.15 K (Hartree): -460.107445
Enthalpy at 298.15 K (Hartree): -460.106501
Free energy at 298.15 K (Hartree): -460.150691
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1781.8720463641
Atomization energy at 298.15 K (kcal/mol): -1792.953855304
Atomization enthalpy at 298.15 K (kcal/mol): -1803.622763322
Atomization free energy at 298.15 K (kcal/mol): -1653.437896807