Molecule SMILES: C1C2CCCC3CC12C3
Rotational constants A, B, C (GHz): 2.25963, 2.03185, 1.36814
Dipole moment mu (Debye): 0.2972
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1045.4446
Zero-point vibrational energy (Hartree): 0.209787
Internal energy at 0 K (Hartree): -351.126529
Internal energy at 298.15 K (Hartree): -351.119082
Enthalpy at 298.15 K (Hartree): -351.118137
Free energy at 298.15 K (Hartree): -351.157765
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -2197.385288331
Atomization energy at 298.15 K (kcal/mol): -2213.1545895011
Atomization enthalpy at 298.15 K (kcal/mol): -2226.19485403
Atomization free energy at 298.15 K (kcal/mol): -2041.245361406