Molecule SMILES: CCC1CC(C)C1
Rotational constants A, B, C (GHz): 6.49486, 1.34605, 1.24074
Dipole moment mu (Debye): 0.1113
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3688
Electronic spatial extent r2 (Bohr^2): 1060.4553
Zero-point vibrational energy (Hartree): 0.194759
Internal energy at 0 K (Hartree): -274.988525
Internal energy at 298.15 K (Hartree): -274.980298
Enthalpy at 298.15 K (Hartree): -274.979354
Free energy at 298.15 K (Hartree): -275.020849
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1918.482638191
Atomization energy at 298.15 K (kcal/mol): -1931.984121835
Atomization enthalpy at 298.15 K (kcal/mol): -1943.840276881
Atomization free energy at 298.15 K (kcal/mol): -1781.279677868