Molecule SMILES: OC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.24875, 2.17158, 1.94597
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 786.78
Zero-point vibrational energy (Hartree): 0.157043
Internal energy at 0 K (Hartree): -384.952421
Internal energy at 298.15 K (Hartree): -384.945797
Enthalpy at 298.15 K (Hartree): -384.944852
Free energy at 298.15 K (Hartree): -384.983029
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1719.3125366091
Atomization energy at 298.15 K (kcal/mol): -1731.1536314391
Atomization enthalpy at 298.15 K (kcal/mol): -1741.229543452
Atomization free energy at 298.15 K (kcal/mol): -1598.1355286371