Molecule SMILES: CCC1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.12381, 1.14985, 0.98179
Dipole moment mu (Debye): 2.3142
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1289.3295
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -424.193942
Internal energy at 298.15 K (Hartree): -424.184824
Enthalpy at 298.15 K (Hartree): -424.18388
Free energy at 298.15 K (Hartree): -424.227926
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1966.6784669361
Atomization energy at 298.15 K (kcal/mol): -1979.6208400611
Atomization enthalpy at 298.15 K (kcal/mol): -1991.475740089
Atomization free energy at 298.15 K (kcal/mol): -1825.1218491711