Molecule SMILES: CC1C2CCC1C21CC1
Rotational constants A, B, C (GHz): 2.95275, 1.44949, 1.26133
Dipole moment mu (Debye): 0.152
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3541
Electronic spatial extent r2 (Bohr^2): 1134.3955
Zero-point vibrational energy (Hartree): 0.207857
Internal energy at 0 K (Hartree): -351.135388
Internal energy at 298.15 K (Hartree): -351.127259
Enthalpy at 298.15 K (Hartree): -351.126315
Free energy at 298.15 K (Hartree): -351.167416
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -2202.944390562
Atomization energy at 298.15 K (kcal/mol): -2218.2857305941
Atomization enthalpy at 298.15 K (kcal/mol): -2231.326622632
Atomization free energy at 298.15 K (kcal/mol): -2047.3014507651