Molecule SMILES: CC(C)N1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.09606, 1.30473, 1.1972
Dipole moment mu (Debye): 2.2114
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1159.4282
Zero-point vibrational energy (Hartree): 0.181356
Internal energy at 0 K (Hartree): -383.157933
Internal energy at 298.15 K (Hartree): -383.149186
Enthalpy at 298.15 K (Hartree): -383.148242
Free energy at 298.15 K (Hartree): -383.191419
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1919.883238279
Atomization energy at 298.15 K (kcal/mol): -1933.058417243
Atomization enthalpy at 298.15 K (kcal/mol): -1944.913317271
Atomization free energy at 298.15 K (kcal/mol): -1777.909954538