Molecule SMILES: CC12CC(C1N2)N1CC1
Rotational constants A, B, C (GHz): 4.0587, 0.99593, 0.93899
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1350.9668
Zero-point vibrational energy (Hartree): 0.182775
Internal energy at 0 K (Hartree): -383.199173
Internal energy at 298.15 K (Hartree): -383.190572
Enthalpy at 298.15 K (Hartree): -383.189628
Free energy at 298.15 K (Hartree): -383.232553
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1945.761709439
Atomization energy at 298.15 K (kcal/mol): -1959.028504717
Atomization enthalpy at 298.15 K (kcal/mol): -1970.883404745
Atomization free energy at 298.15 K (kcal/mol): -1803.7219097441