Molecule SMILES: CC1CC2OC2CCO1
Rotational constants A, B, C (GHz): 2.66349, 1.41927, 1.01321
Dipole moment mu (Debye): 1.7703
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1211.4408
Zero-point vibrational energy (Hartree): 0.183317
Internal energy at 0 K (Hartree): -424.215964
Internal energy at 298.15 K (Hartree): -424.207583
Enthalpy at 298.15 K (Hartree): -424.206639
Free energy at 298.15 K (Hartree): -424.248676
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1980.4974701341
Atomization energy at 298.15 K (kcal/mol): -1993.902317392
Atomization enthalpy at 298.15 K (kcal/mol): -2005.75721742
Atomization free energy at 298.15 K (kcal/mol): -1838.142660921