Molecule SMILES: CCC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.75804, 1.20032, 0.93149
Dipole moment mu (Debye): 0.1519
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1381.545
Zero-point vibrational energy (Hartree): 0.231557
Internal energy at 0 K (Hartree): -352.369416
Internal energy at 298.15 K (Hartree): -352.360357
Enthalpy at 298.15 K (Hartree): -352.359413
Free energy at 298.15 K (Hartree): -352.403059
Heat capacity at 298.15 K (cal/mol K): 35.981
Atomization energy at 0 K (kcal/mol): -2349.4564469
Atomization energy at 298.15 K (kcal/mol): -2365.9913090501
Atomization enthalpy at 298.15 K (kcal/mol): -2380.218193098
Atomization free energy at 298.15 K (kcal/mol): -2181.455972366