Molecule SMILES: CN1C2CC1(C)C21CN1
Rotational constants A, B, C (GHz): 2.18024, 1.65268, 1.50066
Dipole moment mu (Debye): 1.1975
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1059.1961
Zero-point vibrational energy (Hartree): 0.181827
Internal energy at 0 K (Hartree): -383.165981
Internal energy at 298.15 K (Hartree): -383.157194
Enthalpy at 298.15 K (Hartree): -383.15625
Free energy at 298.15 K (Hartree): -383.198697
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1924.933430711
Atomization energy at 298.15 K (kcal/mol): -1938.0835093151
Atomization enthalpy at 298.15 K (kcal/mol): -1949.938409343
Atomization free energy at 298.15 K (kcal/mol): -1782.47696504