Molecule SMILES: CC1NCC2NC12C#N
Rotational constants A, B, C (GHz): 2.4754, 1.58293, 1.17757
Dipole moment mu (Debye): 3.2827
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1084.4728
Zero-point vibrational energy (Hartree): 0.14945
Internal energy at 0 K (Hartree): -398.119925
Internal energy at 298.15 K (Hartree): -398.111745
Enthalpy at 298.15 K (Hartree): -398.110801
Free energy at 298.15 K (Hartree): -398.15247
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1747.771324777
Atomization energy at 298.15 K (kcal/mol): -1758.636015603
Atomization enthalpy at 298.15 K (kcal/mol): -1768.711927616
Atomization free energy at 298.15 K (kcal/mol): -1624.955890806