Molecule SMILES: CC1NC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.1846, 1.26128, 1.06628
Dipole moment mu (Debye): 5.6056
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1161.6536
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -398.11429
Internal energy at 298.15 K (Hartree): -398.106142
Enthalpy at 298.15 K (Hartree): -398.105198
Free energy at 298.15 K (Hartree): -398.147032
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1744.235311562
Atomization energy at 298.15 K (kcal/mol): -1755.120082676
Atomization enthalpy at 298.15 K (kcal/mol): -1765.195994689
Atomization free energy at 298.15 K (kcal/mol): -1621.5434968641