Molecule SMILES: C1C2CC1C1CCC2C1
Rotational constants A, B, C (GHz): 2.70053, 1.83036, 1.78729
Dipole moment mu (Debye): 0.0712
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3572
Electronic spatial extent r2 (Bohr^2): 950.0258
Zero-point vibrational energy (Hartree): 0.212817
Internal energy at 0 K (Hartree): -351.146929
Internal energy at 298.15 K (Hartree): -351.140677
Enthalpy at 298.15 K (Hartree): -351.139733
Free energy at 298.15 K (Hartree): -351.176935
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -2210.186471931
Atomization energy at 298.15 K (kcal/mol): -2226.7056463561
Atomization enthalpy at 298.15 K (kcal/mol): -2239.746538394
Atomization free energy at 298.15 K (kcal/mol): -2053.2747089361