Molecule SMILES: C#CCNc1cnno1
Rotational constants A, B, C (GHz): 4.14994, 0.94706, 0.90977
Dipole moment mu (Debye): 4.9022
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1272.5982
Zero-point vibrational energy (Hartree): 0.099435
Internal energy at 0 K (Hartree): -432.799889
Internal energy at 298.15 K (Hartree): -432.791467
Enthalpy at 298.15 K (Hartree): -432.790522
Free energy at 298.15 K (Hartree): -432.834257
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1410.955241518
Atomization energy at 298.15 K (kcal/mol): -1418.1132366811
Atomization enthalpy at 298.15 K (kcal/mol): -1425.816537165
Atomization free energy at 298.15 K (kcal/mol): -1315.769656326