Molecule SMILES: CC1CCCC1
Rotational constants A, B, C (GHz): 6.22174, 2.91216, 2.1948
Dipole moment mu (Debye): 0.0756
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3872
Electronic spatial extent r2 (Bohr^2): 641.8924
Zero-point vibrational energy (Hartree): 0.168121
Internal energy at 0 K (Hartree): -235.723792
Internal energy at 298.15 K (Hartree): -235.71718
Enthalpy at 298.15 K (Hartree): -235.716236
Free energy at 298.15 K (Hartree): -235.754746
Heat capacity at 298.15 K (cal/mol K): 24.306
Atomization energy at 0 K (kcal/mol): -1656.550968956
Atomization energy at 298.15 K (kcal/mol): -1668.399593894
Atomization enthalpy at 298.15 K (kcal/mol): -1678.477388434
Atomization free energy at 298.15 K (kcal/mol): -1540.98640148