Molecule SMILES: C#CCC12NC1C1NC21
Rotational constants A, B, C (GHz): 3.71711, 1.1541, 1.04916
Dipole moment mu (Debye): 2.9962
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1170.2399
Zero-point vibrational energy (Hartree): 0.134715
Internal energy at 0 K (Hartree): -380.717046
Internal energy at 298.15 K (Hartree): -380.709067
Enthalpy at 298.15 K (Hartree): -380.708122
Free energy at 298.15 K (Hartree): -380.749883
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1643.907917624
Atomization energy at 298.15 K (kcal/mol): -1654.0108125241
Atomization enthalpy at 298.15 K (kcal/mol): -1663.493101023
Atomization free energy at 298.15 K (kcal/mol): -1528.269304086