Molecule SMILES: OC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 3.28184, 2.1791, 1.65474
Dipole moment mu (Debye): 1.1626
Isotropic polarizability alpha (Bohr^3): 56.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 781.6379
Zero-point vibrational energy (Hartree): 0.106086
Internal energy at 0 K (Hartree): -419.597503
Internal energy at 298.15 K (Hartree): -419.590784
Enthalpy at 298.15 K (Hartree): -419.589839
Free energy at 298.15 K (Hartree): -419.628365
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1360.6076844121
Atomization energy at 298.15 K (kcal/mol): -1368.834327402
Atomization enthalpy at 298.15 K (kcal/mol): -1376.538255395
Atomization free energy at 298.15 K (kcal/mol): -1266.075963598