Molecule SMILES: CCCCC1(C)CC1C
Rotational constants A, B, C (GHz): 2.86443, 0.72558, 0.6528
Dipole moment mu (Debye): 0.1126
Isotropic polarizability alpha (Bohr^3): 97.39
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1922.4708
Zero-point vibrational energy (Hartree): 0.250339
Internal energy at 0 K (Hartree): -353.562559
Internal energy at 298.15 K (Hartree): -353.551081
Enthalpy at 298.15 K (Hartree): -353.550137
Free energy at 298.15 K (Hartree): -353.599487
Heat capacity at 298.15 K (cal/mol K): 42.453
Atomization energy at 0 K (kcal/mol): -2470.3127977731
Atomization energy at 298.15 K (kcal/mol): -2487.1068211401
Atomization enthalpy at 298.15 K (kcal/mol): -2502.519697198
Atomization free energy at 298.15 K (kcal/mol): -2291.0027285321