Molecule SMILES: CCC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 4.24369, 1.00022, 0.94404
Dipole moment mu (Debye): 2.5461
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1345.0829
Zero-point vibrational energy (Hartree): 0.183159
Internal energy at 0 K (Hartree): -383.205972
Internal energy at 298.15 K (Hartree): -383.197209
Enthalpy at 298.15 K (Hartree): -383.196264
Free energy at 298.15 K (Hartree): -383.239555
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1950.02814313
Atomization energy at 298.15 K (kcal/mol): -1963.1932819501
Atomization enthalpy at 298.15 K (kcal/mol): -1975.047554469
Atomization free energy at 298.15 K (kcal/mol): -1808.1157277621