Molecule SMILES: CC1OCCC1CO
Rotational constants A, B, C (GHz): 3.15526, 1.57322, 1.16897
Dipole moment mu (Debye): 2.0506
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1062.3416
Zero-point vibrational energy (Hartree): 0.177333
Internal energy at 0 K (Hartree): -386.143435
Internal energy at 298.15 K (Hartree): -386.134775
Enthalpy at 298.15 K (Hartree): -386.133831
Free energy at 298.15 K (Hartree): -386.176868
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1838.8329208211
Atomization energy at 298.15 K (kcal/mol): -1851.173512815
Atomization enthalpy at 298.15 K (kcal/mol): -1862.436044347
Atomization free energy at 298.15 K (kcal/mol): -1706.057664002