Molecule SMILES: CC1NC11CN2C(C)C12
Rotational constants A, B, C (GHz): 2.83169, 1.33627, 1.14065
Dipole moment mu (Debye): 2.4432
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1179.4996
Zero-point vibrational energy (Hartree): 0.182426
Internal energy at 0 K (Hartree): -383.199661
Internal energy at 298.15 K (Hartree): -383.190831
Enthalpy at 298.15 K (Hartree): -383.189887
Free energy at 298.15 K (Hartree): -383.232845
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1946.067933831
Atomization energy at 298.15 K (kcal/mol): -1959.191029548
Atomization enthalpy at 298.15 K (kcal/mol): -1971.045929576
Atomization free energy at 298.15 K (kcal/mol): -1803.905142372