Molecule SMILES: CC1(CC1)CCCCO
Rotational constants A, B, C (GHz): 4.35091, 0.5474, 0.5286
Dipole moment mu (Debye): 1.377
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 2181.0617
Zero-point vibrational energy (Hartree): 0.227385
Internal energy at 0 K (Hartree): -389.481976
Internal energy at 298.15 K (Hartree): -389.470904
Enthalpy at 298.15 K (Hartree): -389.46996
Free energy at 298.15 K (Hartree): -389.518933
Heat capacity at 298.15 K (cal/mol K): 40.438
Atomization energy at 0 K (kcal/mol): -2283.413007177
Atomization energy at 298.15 K (kcal/mol): -2298.6840662011
Atomization enthalpy at 298.15 K (kcal/mol): -2312.910950249
Atomization free energy at 298.15 K (kcal/mol): -2117.2360737971