Molecule SMILES: C1C2C3C4CCC2C1C34
Rotational constants A, B, C (GHz): 2.99156, 1.99983, 1.61689
Dipole moment mu (Debye): 0.0833
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 922.4184
Zero-point vibrational energy (Hartree): 0.188207
Internal energy at 0 K (Hartree): -349.94106
Internal energy at 298.15 K (Hartree): -349.934754
Enthalpy at 298.15 K (Hartree): -349.933809
Free energy at 298.15 K (Hartree): -349.971604
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -2081.344441524
Atomization energy at 298.15 K (kcal/mol): -2096.0526249751
Atomization enthalpy at 298.15 K (kcal/mol): -2107.906897494
Atomization free energy at 298.15 K (kcal/mol): -1938.1412401431