Molecule SMILES: CC1NC2C(C#N)C12N
Rotational constants A, B, C (GHz): 2.12213, 1.55517, 1.31728
Dipole moment mu (Debye): 5.5824
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1077.1395
Zero-point vibrational energy (Hartree): 0.148113
Internal energy at 0 K (Hartree): -398.091053
Internal energy at 298.15 K (Hartree): -398.082268
Enthalpy at 298.15 K (Hartree): -398.081324
Free energy at 298.15 K (Hartree): -398.124085
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1729.653884929
Atomization energy at 298.15 K (kcal/mol): -1740.1389328101
Atomization enthalpy at 298.15 K (kcal/mol): -1750.214844823
Atomization free energy at 298.15 K (kcal/mol): -1607.144047841