Molecule SMILES: N#CC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.00606, 1.91626, 1.20696
Dipole moment mu (Debye): 7.8832
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1010.5413
Zero-point vibrational energy (Hartree): 0.102093
Internal energy at 0 K (Hartree): -395.699399
Internal energy at 298.15 K (Hartree): -395.691813
Enthalpy at 298.15 K (Hartree): -395.690869
Free energy at 298.15 K (Hartree): -395.731926
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1484.572714871
Atomization energy at 298.15 K (kcal/mol): -1492.2559350671
Atomization enthalpy at 298.15 K (kcal/mol): -1499.95986306
Atomization free energy at 298.15 K (kcal/mol): -1388.487909282