Molecule SMILES: CC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.85755, 1.4788, 1.28585
Dipole moment mu (Debye): 0.14
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1068.004
Zero-point vibrational energy (Hartree): 0.201884
Internal energy at 0 K (Hartree): -313.080525
Internal energy at 298.15 K (Hartree): -313.072365
Enthalpy at 298.15 K (Hartree): -313.071421
Free energy at 298.15 K (Hartree): -313.113322
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -2072.3654152431
Atomization energy at 298.15 K (kcal/mol): -2086.7981222431
Atomization enthalpy at 298.15 K (kcal/mol): -2099.246645785
Atomization free energy at 298.15 K (kcal/mol): -1926.332148272