Molecule SMILES: CC1NC2C(N)C12C#N
Rotational constants A, B, C (GHz): 2.22693, 1.46523, 1.23304
Dipole moment mu (Debye): 4.628
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1109.1485
Zero-point vibrational energy (Hartree): 0.148748
Internal energy at 0 K (Hartree): -398.091618
Internal energy at 298.15 K (Hartree): -398.082921
Enthalpy at 298.15 K (Hartree): -398.081976
Free energy at 298.15 K (Hartree): -398.124593
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1730.008427514
Atomization energy at 298.15 K (kcal/mol): -1740.548696187
Atomization enthalpy at 298.15 K (kcal/mol): -1750.623980691
Atomization free energy at 298.15 K (kcal/mol): -1607.462822413