Molecule SMILES: C#CC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.17912, 1.55169, 1.3572
Dipole moment mu (Debye): 2.9994
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 965.5861
Zero-point vibrational energy (Hartree): 0.111875
Internal energy at 0 K (Hartree): -379.494245
Internal energy at 298.15 K (Hartree): -379.487145
Enthalpy at 298.15 K (Hartree): -379.4862
Free energy at 298.15 K (Hartree): -379.525532
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1504.440904829
Atomization energy at 298.15 K (kcal/mol): -1513.3182746521
Atomization enthalpy at 298.15 K (kcal/mol): -1521.614571141
Atomization free energy at 298.15 K (kcal/mol): -1401.2006141131