Molecule SMILES: CCCC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.44681, 0.67816, 0.62156
Dipole moment mu (Debye): 0.1564
Isotropic polarizability alpha (Bohr^3): 96.75
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3738
Electronic spatial extent r2 (Bohr^2): 1954.7755
Zero-point vibrational energy (Hartree): 0.253012
Internal energy at 0 K (Hartree): -353.590441
Internal energy at 298.15 K (Hartree): -353.579875
Enthalpy at 298.15 K (Hartree): -353.578931
Free energy at 298.15 K (Hartree): -353.626551
Heat capacity at 298.15 K (cal/mol K): 39.595
Atomization energy at 0 K (kcal/mol): -2487.809003711
Atomization energy at 298.15 K (kcal/mol): -2505.1753152861
Atomization enthalpy at 298.15 K (kcal/mol): -2520.588191344
Atomization free energy at 298.15 K (kcal/mol): -2307.9856321081