Molecule SMILES: CC12CN(C1)C2C1CN1
Rotational constants A, B, C (GHz): 3.19237, 1.24073, 1.11177
Dipole moment mu (Debye): 2.4586
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1198.9547
Zero-point vibrational energy (Hartree): 0.184071
Internal energy at 0 K (Hartree): -383.162146
Internal energy at 298.15 K (Hartree): -383.153828
Enthalpy at 298.15 K (Hartree): -383.152884
Free energy at 298.15 K (Hartree): -383.195303
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1922.526933696
Atomization energy at 298.15 K (kcal/mol): -1935.971314021
Atomization enthalpy at 298.15 K (kcal/mol): -1947.826214049
Atomization free energy at 298.15 K (kcal/mol): -1780.3471994941