Molecule SMILES: CC1OC1CCO
Rotational constants A, B, C (GHz): 6.25042, 1.2701, 1.16627
Dipole moment mu (Debye): 0.842
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1033.5414
Zero-point vibrational energy (Hartree): 0.146736
Internal energy at 0 K (Hartree): -346.831382
Internal energy at 298.15 K (Hartree): -346.823115
Enthalpy at 298.15 K (Hartree): -346.822171
Free energy at 298.15 K (Hartree): -346.864342
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1547.2075257061
Atomization energy at 298.15 K (kcal/mol): -1557.128442996
Atomization enthalpy at 298.15 K (kcal/mol): -1566.612614022
Atomization free energy at 298.15 K (kcal/mol): -1436.633537307