Molecule SMILES: CC1(C)CCCCC1O
Rotational constants A, B, C (GHz): 2.07639, 1.56357, 1.15426
Dipole moment mu (Debye): 1.4251
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1222.9311
Zero-point vibrational energy (Hartree): 0.229705
Internal energy at 0 K (Hartree): -389.522227
Internal energy at 298.15 K (Hartree): -389.51252
Enthalpy at 298.15 K (Hartree): -389.511575
Free energy at 298.15 K (Hartree): -389.555565
Heat capacity at 298.15 K (cal/mol K): 39.005
Atomization energy at 0 K (kcal/mol): -2308.6708719361
Atomization energy at 298.15 K (kcal/mol): -2324.7984807451
Atomization enthalpy at 298.15 K (kcal/mol): -2339.024737284
Atomization free energy at 298.15 K (kcal/mol): -2140.2229834851