Molecule SMILES: CC12CN1C(=N)C2C#N
Rotational constants A, B, C (GHz): 2.11008, 1.71267, 1.16823
Dipole moment mu (Debye): 3.0862
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1077.8851
Zero-point vibrational energy (Hartree): 0.124032
Internal energy at 0 K (Hartree): -396.904268
Internal energy at 298.15 K (Hartree): -396.896006
Enthalpy at 298.15 K (Hartree): -396.895062
Free energy at 298.15 K (Hartree): -396.937212
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1612.787236278
Atomization energy at 298.15 K (kcal/mol): -1621.823365878
Atomization enthalpy at 298.15 K (kcal/mol): -1630.713285881
Atomization free energy at 298.15 K (kcal/mol): -1503.59314017