Molecule SMILES: C#CC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.64938, 1.52009, 1.31407
Dipole moment mu (Debye): 2.1974
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 964.6674
Zero-point vibrational energy (Hartree): 0.112624
Internal energy at 0 K (Hartree): -379.525639
Internal energy at 298.15 K (Hartree): -379.518763
Enthalpy at 298.15 K (Hartree): -379.517818
Free energy at 298.15 K (Hartree): -379.556824
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1524.1409223751
Atomization energy at 298.15 K (kcal/mol): -1533.1588542141
Atomization enthalpy at 298.15 K (kcal/mol): -1541.455150703
Atomization free energy at 298.15 K (kcal/mol): -1420.8366257411