Molecule SMILES: C1CC2(C1)C1CCCC21
Rotational constants A, B, C (GHz): 3.25302, 1.24319, 1.20802
Dipole moment mu (Debye): 0.066
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1189.2084
Zero-point vibrational energy (Hartree): 0.208586
Internal energy at 0 K (Hartree): -351.149945
Internal energy at 298.15 K (Hartree): -351.141817
Enthalpy at 298.15 K (Hartree): -351.140873
Free energy at 298.15 K (Hartree): -351.182892
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -2212.079039075
Atomization energy at 298.15 K (kcal/mol): -2227.4210066161
Atomization enthalpy at 298.15 K (kcal/mol): -2240.461898654
Atomization free energy at 298.15 K (kcal/mol): -2057.012780049