Molecule SMILES: CCC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.40404, 1.06359, 0.94346
Dipole moment mu (Debye): 0.0877
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1331.3002
Zero-point vibrational energy (Hartree): 0.20014
Internal energy at 0 K (Hartree): -313.04781
Internal energy at 298.15 K (Hartree): -313.038873
Enthalpy at 298.15 K (Hartree): -313.037929
Free energy at 298.15 K (Hartree): -313.081829
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -2051.8364583081
Atomization energy at 298.15 K (kcal/mol): -2065.7815908151
Atomization enthalpy at 298.15 K (kcal/mol): -2078.230114357
Atomization free energy at 298.15 K (kcal/mol): -1906.5700073351