Molecule SMILES: CC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.90563, 2.05675, 1.98283
Dipole moment mu (Debye): 0.1017
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3588
Electronic spatial extent r2 (Bohr^2): 873.2983
Zero-point vibrational energy (Hartree): 0.204491
Internal energy at 0 K (Hartree): -313.101309
Internal energy at 298.15 K (Hartree): -313.094204
Enthalpy at 298.15 K (Hartree): -313.09326
Free energy at 298.15 K (Hartree): -313.132049
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -2085.407562299
Atomization energy at 298.15 K (kcal/mol): -2100.5022912941
Atomization enthalpy at 298.15 K (kcal/mol): -2112.950814836
Atomization free energy at 298.15 K (kcal/mol): -1938.083509315