Molecule SMILES: CCCCC1(CC1)C
Rotational constants A, B, C (GHz): 4.42444, 0.86601, 0.82125
Dipole moment mu (Debye): 0.121
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3464
Electronic spatial extent r2 (Bohr^2): 1545.8305
Zero-point vibrational energy (Hartree): 0.22244
Internal energy at 0 K (Hartree): -314.273441
Internal energy at 298.15 K (Hartree): -314.263527
Enthalpy at 298.15 K (Hartree): -314.262583
Free energy at 298.15 K (Hartree): -314.308312
Heat capacity at 298.15 K (cal/mol K): 36.824
Atomization energy at 0 K (kcal/mol): -2193.079321573
Atomization energy at 298.15 K (kcal/mol): -2208.1884832751
Atomization enthalpy at 298.15 K (kcal/mol): -2221.822998827
Atomization free energy at 298.15 K (kcal/mol): -2034.976546496