Molecule SMILES: CC1CCC1OCCO
Rotational constants A, B, C (GHz): 3.29422, 0.84388, 0.73331
Dipole moment mu (Debye): 2.1704
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1625.7228
Zero-point vibrational energy (Hartree): 0.20489
Internal energy at 0 K (Hartree): -425.407844
Internal energy at 298.15 K (Hartree): -425.397701
Enthalpy at 298.15 K (Hartree): -425.396757
Free energy at 298.15 K (Hartree): -425.443847
Heat capacity at 298.15 K (cal/mol K): 37.124
Atomization energy at 0 K (kcal/mol): -2100.5612771401
Atomization energy at 298.15 K (kcal/mol): -2114.6375590281
Atomization enthalpy at 298.15 K (kcal/mol): -2127.678451066
Atomization free energy at 298.15 K (kcal/mol): -1946.9006382741