Molecule SMILES: OC12CCC1OC(=O)C2
Rotational constants A, B, C (GHz): 2.83473, 1.48543, 1.23888
Dipole moment mu (Debye): 4.5945
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1037.3725
Zero-point vibrational energy (Hartree): 0.136207
Internal energy at 0 K (Hartree): -458.999085
Internal energy at 298.15 K (Hartree): -458.991361
Enthalpy at 298.15 K (Hartree): -458.990416
Free energy at 298.15 K (Hartree): -459.03151
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1708.4133327881
Atomization energy at 298.15 K (kcal/mol): -1718.675614974
Atomization enthalpy at 298.15 K (kcal/mol): -1728.157903473
Atomization free energy at 298.15 K (kcal/mol): -1592.3643283641