Molecule SMILES: C#CCc1c(nno1)N
Rotational constants A, B, C (GHz): 3.33873, 1.28871, 0.965
Dipole moment mu (Debye): 4.2013
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1139.3028
Zero-point vibrational energy (Hartree): 0.099822
Internal energy at 0 K (Hartree): -432.806931
Internal energy at 298.15 K (Hartree): -432.798653
Enthalpy at 298.15 K (Hartree): -432.797709
Free energy at 298.15 K (Hartree): -432.840311
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1415.3741598961
Atomization energy at 298.15 K (kcal/mol): -1422.6225163551
Atomization enthalpy at 298.15 K (kcal/mol): -1430.326444348
Atomization free energy at 298.15 K (kcal/mol): -1319.568595812