Molecule SMILES: N#CC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.18974, 1.55993, 1.36293
Dipole moment mu (Debye): 2.855
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 939.8172
Zero-point vibrational energy (Hartree): 0.101653
Internal energy at 0 K (Hartree): -395.599111
Internal energy at 298.15 K (Hartree): -395.592388
Enthalpy at 298.15 K (Hartree): -395.591443
Free energy at 298.15 K (Hartree): -395.630219
Heat capacity at 298.15 K (cal/mol K): 26.311
Atomization energy at 0 K (kcal/mol): -1421.641092279
Atomization energy at 298.15 K (kcal/mol): -1429.8658527421
Atomization enthalpy at 298.15 K (kcal/mol): -1437.569153226
Atomization free energy at 298.15 K (kcal/mol): -1324.665851419