Molecule SMILES: CCC1CCCC1OC
Rotational constants A, B, C (GHz): 2.13424, 1.24313, 0.89657
Dipole moment mu (Debye): 1.0063
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1448.3547
Zero-point vibrational energy (Hartree): 0.229187
Internal energy at 0 K (Hartree): -389.505157
Internal energy at 298.15 K (Hartree): -389.494737
Enthalpy at 298.15 K (Hartree): -389.493793
Free energy at 298.15 K (Hartree): -389.541788
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -2297.9592933061
Atomization energy at 298.15 K (kcal/mol): -2313.6394881981
Atomization enthalpy at 298.15 K (kcal/mol): -2327.866372246
Atomization free energy at 298.15 K (kcal/mol): -2131.5777919921