Molecule SMILES: OC1CCC2(O)CCC12
Rotational constants A, B, C (GHz): 2.5877, 1.46624, 1.22849
Dipole moment mu (Debye): 2.1556
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1108.1543
Zero-point vibrational energy (Hartree): 0.183112
Internal energy at 0 K (Hartree): -424.227239
Internal energy at 298.15 K (Hartree): -424.218576
Enthalpy at 298.15 K (Hartree): -424.217631
Free energy at 298.15 K (Hartree): -424.260188
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1987.5726341091
Atomization energy at 298.15 K (kcal/mol): -2000.800523829
Atomization enthalpy at 298.15 K (kcal/mol): -2012.654796348
Atomization free energy at 298.15 K (kcal/mol): -1845.366544529