Molecule SMILES: NC1(C#N)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.52359, 1.49269, 1.20558
Dipole moment mu (Debye): 4.3863
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1013.33
Zero-point vibrational energy (Hartree): 0.125503
Internal energy at 0 K (Hartree): -396.827767
Internal energy at 298.15 K (Hartree): -396.82042
Enthalpy at 298.15 K (Hartree): -396.819476
Free energy at 298.15 K (Hartree): -396.859362
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1564.782170269
Atomization energy at 298.15 K (kcal/mol): -1574.3924706041
Atomization enthalpy at 298.15 K (kcal/mol): -1583.282390607
Atomization free energy at 298.15 K (kcal/mol): -1454.74156452