Molecule SMILES: C#CCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.40287, 1.20087, 1.1154
Dipole moment mu (Debye): 2.0622
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1097.8593
Zero-point vibrational energy (Hartree): 0.123024
Internal energy at 0 K (Hartree): -363.446472
Internal energy at 298.15 K (Hartree): -363.439048
Enthalpy at 298.15 K (Hartree): -363.438104
Free energy at 298.15 K (Hartree): -363.478746
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1623.0670887161
Atomization energy at 298.15 K (kcal/mol): -1632.6303258761
Atomization enthalpy at 298.15 K (kcal/mol): -1641.520245879
Atomization free energy at 298.15 K (kcal/mol): -1514.0687754161