Molecule SMILES: C1CC2CCC3C1C3C2
Rotational constants A, B, C (GHz): 2.08804, 2.03163, 1.74591
Dipole moment mu (Debye): 0.065
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 985.5678
Zero-point vibrational energy (Hartree): 0.212051
Internal energy at 0 K (Hartree): -351.179281
Internal energy at 298.15 K (Hartree): -351.172191
Enthalpy at 298.15 K (Hartree): -351.171247
Free energy at 298.15 K (Hartree): -351.210396
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -2230.487643099
Atomization energy at 298.15 K (kcal/mol): -2246.4809649821
Atomization enthalpy at 298.15 K (kcal/mol): -2259.52185702
Atomization free energy at 298.15 K (kcal/mol): -2074.2717875851