Molecule SMILES: CCCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.10073, 0.67984, 0.66762
Dipole moment mu (Debye): 0.1764
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1863.9109
Zero-point vibrational energy (Hartree): 0.229384
Internal energy at 0 K (Hartree): -352.334795
Internal energy at 298.15 K (Hartree): -352.324955
Enthalpy at 298.15 K (Hartree): -352.32401
Free energy at 298.15 K (Hartree): -352.370476
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -2327.731457811
Atomization energy at 298.15 K (kcal/mol): -2343.7762354321
Atomization enthalpy at 298.15 K (kcal/mol): -2358.002491971
Atomization free energy at 298.15 K (kcal/mol): -2161.0098466191