Molecule SMILES: OCCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.58542, 0.74205, 0.71283
Dipole moment mu (Debye): 2.1329
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1650.4459
Zero-point vibrational energy (Hartree): 0.18126
Internal energy at 0 K (Hartree): -424.188741
Internal energy at 298.15 K (Hartree): -424.179286
Enthalpy at 298.15 K (Hartree): -424.178342
Free energy at 298.15 K (Hartree): -424.223906
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1963.4147926271
Atomization energy at 298.15 K (kcal/mol): -1976.1456952191
Atomization enthalpy at 298.15 K (kcal/mol): -1988.000595247
Atomization free energy at 298.15 K (kcal/mol): -1822.599262991