Molecule SMILES: C1C2CC3CC4CC1C234
Rotational constants A, B, C (GHz): 2.74553, 2.00151, 1.36002
Dipole moment mu (Debye): 0.4506
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 995.0389
Zero-point vibrational energy (Hartree): 0.183006
Internal energy at 0 K (Hartree): -349.790689
Internal energy at 298.15 K (Hartree): -349.783068
Enthalpy at 298.15 K (Hartree): -349.782124
Free energy at 298.15 K (Hartree): -349.822503
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1986.985285685
Atomization energy at 298.15 K (kcal/mol): -2000.8682948011
Atomization enthalpy at 298.15 K (kcal/mol): -2012.723194829
Atomization free energy at 298.15 K (kcal/mol): -1844.579020734