Molecule SMILES: CCCCCC1CO1
Rotational constants A, B, C (GHz): 8.34557, 0.62234, 0.60841
Dipole moment mu (Debye): 1.6737
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3532
Electronic spatial extent r2 (Bohr^2): 1893.2141
Zero-point vibrational energy (Hartree): 0.198936
Internal energy at 0 K (Hartree): -350.193815
Internal energy at 298.15 K (Hartree): -350.184084
Enthalpy at 298.15 K (Hartree): -350.18314
Free energy at 298.15 K (Hartree): -350.22952
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -2006.78005709
Atomization energy at 298.15 K (kcal/mol): -2020.2263199421
Atomization enthalpy at 298.15 K (kcal/mol): -2032.674843484
Atomization free energy at 298.15 K (kcal/mol): -1862.315562619