Molecule SMILES: CNC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.70994, 1.34179, 1.06511
Dipole moment mu (Debye): 4.3351
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1168.2553
Zero-point vibrational energy (Hartree): 0.148567
Internal energy at 0 K (Hartree): -398.050075
Internal energy at 298.15 K (Hartree): -398.041687
Enthalpy at 298.15 K (Hartree): -398.040743
Free energy at 298.15 K (Hartree): -398.083447
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1703.939821127
Atomization energy at 298.15 K (kcal/mol): -1714.6739900811
Atomization enthalpy at 298.15 K (kcal/mol): -1724.749902094
Atomization free energy at 298.15 K (kcal/mol): -1581.643337099