Molecule SMILES: C1C2OCC3CCCC123
Rotational constants A, B, C (GHz): 2.78434, 1.73081, 1.2894
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1043.3181
Zero-point vibrational energy (Hartree): 0.18587
Internal energy at 0 K (Hartree): -387.094909
Internal energy at 298.15 K (Hartree): -387.08751
Enthalpy at 298.15 K (Hartree): -387.086566
Free energy at 298.15 K (Hartree): -387.126647
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -2041.210220902
Atomization energy at 298.15 K (kcal/mol): -2055.231909507
Atomization enthalpy at 298.15 K (kcal/mol): -2067.086809535
Atomization free energy at 298.15 K (kcal/mol): -1898.500241595