Molecule SMILES: OC1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.86954, 2.24514, 1.75616
Dipole moment mu (Debye): 1.8807
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 825.3321
Zero-point vibrational energy (Hartree): 0.154934
Internal energy at 0 K (Hartree): -384.905694
Internal energy at 298.15 K (Hartree): -384.898302
Enthalpy at 298.15 K (Hartree): -384.897358
Free energy at 298.15 K (Hartree): -384.937516
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1689.990923566
Atomization energy at 298.15 K (kcal/mol): -1701.350091484
Atomization enthalpy at 298.15 K (kcal/mol): -1711.426631006
Atomization free energy at 298.15 K (kcal/mol): -1569.57571152