Molecule SMILES: CCCCCC1CC1
Rotational constants A, B, C (GHz): 7.98083, 0.61218, 0.59848
Dipole moment mu (Debye): 0.1216
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3617
Electronic spatial extent r2 (Bohr^2): 1969.2406
Zero-point vibrational energy (Hartree): 0.222891
Internal energy at 0 K (Hartree): -314.270798
Internal energy at 298.15 K (Hartree): -314.260836
Enthalpy at 298.15 K (Hartree): -314.259892
Free energy at 298.15 K (Hartree): -314.306514
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -2191.420815286
Atomization energy at 298.15 K (kcal/mol): -2206.499856556
Atomization enthalpy at 298.15 K (kcal/mol): -2220.134372108
Atomization free energy at 298.15 K (kcal/mol): -2033.848285314