Molecule SMILES: CN1C2(C)C3NC2C13C
Rotational constants A, B, C (GHz): 2.24338, 1.98976, 1.27617
Dipole moment mu (Debye): 1.3446
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1071.7853
Zero-point vibrational energy (Hartree): 0.181263
Internal energy at 0 K (Hartree): -383.166467
Internal energy at 298.15 K (Hartree): -383.157599
Enthalpy at 298.15 K (Hartree): -383.156655
Free energy at 298.15 K (Hartree): -383.199098
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1925.238400085
Atomization energy at 298.15 K (kcal/mol): -1938.33765046
Atomization enthalpy at 298.15 K (kcal/mol): -1950.192550488
Atomization free energy at 298.15 K (kcal/mol): -1782.728596149