Molecule SMILES: C#CC12NC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.98075, 1.59788, 1.39682
Dipole moment mu (Debye): 1.4098
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 913.9213
Zero-point vibrational energy (Hartree): 0.113643
Internal energy at 0 K (Hartree): -379.524989
Internal energy at 298.15 K (Hartree): -379.518585
Enthalpy at 298.15 K (Hartree): -379.517641
Free energy at 298.15 K (Hartree): -379.555582
Heat capacity at 298.15 K (cal/mol K): 26.515
Atomization energy at 0 K (kcal/mol): -1523.733041525
Atomization energy at 298.15 K (kcal/mol): -1533.047157612
Atomization enthalpy at 298.15 K (kcal/mol): -1541.34408161
Atomization free energy at 298.15 K (kcal/mol): -1420.0572595631