Molecule SMILES: NC1(C#N)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.07335, 1.29059, 1.1399
Dipole moment mu (Debye): 2.9602
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1058.5547
Zero-point vibrational energy (Hartree): 0.12496
Internal energy at 0 K (Hartree): -396.831324
Internal energy at 298.15 K (Hartree): -396.82364
Enthalpy at 298.15 K (Hartree): -396.822696
Free energy at 298.15 K (Hartree): -396.863215
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1567.014219782
Atomization energy at 298.15 K (kcal/mol): -1576.4130495841
Atomization enthalpy at 298.15 K (kcal/mol): -1585.302969587
Atomization free energy at 298.15 K (kcal/mol): -1457.159356697