Molecule SMILES: CC1C2N1C(C)C21CN1
Rotational constants A, B, C (GHz): 2.62015, 1.36502, 1.08254
Dipole moment mu (Debye): 2.0744
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1218.3369
Zero-point vibrational energy (Hartree): 0.182306
Internal energy at 0 K (Hartree): -383.201923
Internal energy at 298.15 K (Hartree): -383.193025
Enthalpy at 298.15 K (Hartree): -383.192081
Free energy at 298.15 K (Hartree): -383.235015
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1947.4873591891
Atomization energy at 298.15 K (kcal/mol): -1960.567784294
Atomization enthalpy at 298.15 K (kcal/mol): -1972.422684322
Atomization free energy at 298.15 K (kcal/mol): -1805.266836902