Molecule SMILES: CC1(CC1)C2CCC2
Rotational constants A, B, C (GHz): 3.83886, 1.34264, 1.3142
Dipole moment mu (Debye): 0.0441
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1089.0763
Zero-point vibrational energy (Hartree): 0.200797
Internal energy at 0 K (Hartree): -313.051371
Internal energy at 298.15 K (Hartree): -313.042957
Enthalpy at 298.15 K (Hartree): -313.042013
Free energy at 298.15 K (Hartree): -313.084276
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -2054.071017857
Atomization energy at 298.15 K (kcal/mol): -2068.3443375711
Atomization enthalpy at 298.15 K (kcal/mol): -2080.792861113
Atomization free energy at 298.15 K (kcal/mol): -1908.105521858