Molecule SMILES: CC12CN3C(C13)C21CN1
Rotational constants A, B, C (GHz): 2.60597, 1.86315, 1.45623
Dipole moment mu (Debye): 2.4893
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 970.891
Zero-point vibrational energy (Hartree): 0.160016
Internal energy at 0 K (Hartree): -381.971278
Internal energy at 298.15 K (Hartree): -381.96371
Enthalpy at 298.15 K (Hartree): -381.962766
Free energy at 298.15 K (Hartree): -382.002817
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1803.098165798
Atomization energy at 298.15 K (kcal/mol): -1815.2360723851
Atomization enthalpy at 298.15 K (kcal/mol): -1825.904980403
Atomization free energy at 298.15 K (kcal/mol): -1673.274083806