Molecule SMILES: C#Cc1c(nco1)N
Rotational constants A, B, C (GHz): 3.70723, 1.97602, 1.29038
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 863.2152
Zero-point vibrational energy (Hartree): 0.084377
Internal energy at 0 K (Hartree): -377.522038
Internal energy at 298.15 K (Hartree): -377.515039
Enthalpy at 298.15 K (Hartree): -377.514095
Free energy at 298.15 K (Hartree): -377.55305
Heat capacity at 298.15 K (cal/mol K): 26.173
Atomization energy at 0 K (kcal/mol): -1289.396080565
Atomization energy at 298.15 K (kcal/mol): -1295.669915547
Atomization enthalpy at 298.15 K (kcal/mol): -1302.188479039
Atomization free energy at 298.15 K (kcal/mol): -1208.225281379