Molecule SMILES: CC1(CCCCC1)C
Rotational constants A, B, C (GHz): 2.9788, 1.67351, 1.47129
Dipole moment mu (Debye): 0.094
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3602
Electronic spatial extent r2 (Bohr^2): 1034.7208
Zero-point vibrational energy (Hartree): 0.22519
Internal energy at 0 K (Hartree): -314.307197
Internal energy at 298.15 K (Hartree): -314.298688
Enthalpy at 298.15 K (Hartree): -314.297743
Free energy at 298.15 K (Hartree): -314.339138
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -2214.261515377
Atomization energy at 298.15 K (kcal/mol): -2230.2523272241
Atomization enthalpy at 298.15 K (kcal/mol): -2243.886215267
Atomization free energy at 298.15 K (kcal/mol): -2054.32013893