Molecule SMILES: C1CC1C1CCC11CC1
Rotational constants A, B, C (GHz): 2.63774, 1.27306, 0.97212
Dipole moment mu (Debye): 0.1652
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1312.2632
Zero-point vibrational energy (Hartree): 0.206216
Internal energy at 0 K (Hartree): -351.118153
Internal energy at 298.15 K (Hartree): -351.109263
Enthalpy at 298.15 K (Hartree): -351.108319
Free energy at 298.15 K (Hartree): -351.152153
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -2192.1292729471
Atomization energy at 298.15 K (kcal/mol): -2206.9930786301
Atomization enthalpy at 298.15 K (kcal/mol): -2220.033970668
Atomization free energy at 298.15 K (kcal/mol): -2037.7237808981