Molecule SMILES: OC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.24822, 2.26699, 2.09753
Dipole moment mu (Debye): 0.8729
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 742.4748
Zero-point vibrational energy (Hartree): 0.131979
Internal energy at 0 K (Hartree): -383.69911
Internal energy at 298.15 K (Hartree): -383.692827
Enthalpy at 298.15 K (Hartree): -383.691883
Free energy at 298.15 K (Hartree): -383.729121
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1560.7002242241
Atomization energy at 298.15 K (kcal/mol): -1570.9781941351
Atomization enthalpy at 298.15 K (kcal/mol): -1579.868741647
Atomization free energy at 298.15 K (kcal/mol): -1452.519555151