Molecule SMILES: OCC1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.57825, 1.03173, 0.96113
Dipole moment mu (Debye): 1.0066
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1296.2153
Zero-point vibrational energy (Hartree): 0.182758
Internal energy at 0 K (Hartree): -424.215694
Internal energy at 298.15 K (Hartree): -424.206691
Enthalpy at 298.15 K (Hartree): -424.205747
Free energy at 298.15 K (Hartree): -424.249155
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1980.3280427041
Atomization energy at 298.15 K (kcal/mol): -1993.342579364
Atomization enthalpy at 298.15 K (kcal/mol): -2005.197479392
Atomization free energy at 298.15 K (kcal/mol): -1838.4432377321