Molecule SMILES: CC#CC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.82765, 0.90136, 0.84272
Dipole moment mu (Debye): 3.0107
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1409.2986
Zero-point vibrational energy (Hartree): 0.134861
Internal energy at 0 K (Hartree): -380.733447
Internal energy at 298.15 K (Hartree): -380.724969
Enthalpy at 298.15 K (Hartree): -380.724025
Free energy at 298.15 K (Hartree): -380.768272
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1654.199692733
Atomization energy at 298.15 K (kcal/mol): -1663.9894606421
Atomization enthalpy at 298.15 K (kcal/mol): -1673.47237665
Atomization free energy at 298.15 K (kcal/mol): -1539.8085670871