Molecule SMILES: CC12CN1C(C2)C1CN1
Rotational constants A, B, C (GHz): 3.98646, 0.98231, 0.92895
Dipole moment mu (Debye): 2.1523
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1361.0891
Zero-point vibrational energy (Hartree): 0.183196
Internal energy at 0 K (Hartree): -383.201054
Internal energy at 298.15 K (Hartree): -383.192412
Enthalpy at 298.15 K (Hartree): -383.191468
Free energy at 298.15 K (Hartree): -383.234591
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1946.942053868
Atomization energy at 298.15 K (kcal/mol): -1960.1831212771
Atomization enthalpy at 298.15 K (kcal/mol): -1972.038021305
Atomization free energy at 298.15 K (kcal/mol): -1805.0007730861