Molecule SMILES: CC1(CN2CC12)C1CC1
Rotational constants A, B, C (GHz): 3.42835, 1.16206, 1.11989
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1220.0299
Zero-point vibrational energy (Hartree): 0.194764
Internal energy at 0 K (Hartree): -367.149543
Internal energy at 298.15 K (Hartree): -367.140964
Enthalpy at 298.15 K (Hartree): -367.14002
Free energy at 298.15 K (Hartree): -367.182719
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -2063.222609113
Atomization energy at 298.15 K (kcal/mol): -2077.392389842
Atomization enthalpy at 298.15 K (kcal/mol): -2089.840285875
Atomization free energy at 298.15 K (kcal/mol): -1914.677423615