Molecule SMILES: CC#CCc1ncno1
Rotational constants A, B, C (GHz): 4.55742, 0.81336, 0.74602
Dipole moment mu (Debye): 1.9211
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1515.1026
Zero-point vibrational energy (Hartree): 0.112091
Internal energy at 0 K (Hartree): -416.78679
Internal energy at 298.15 K (Hartree): -416.778055
Enthalpy at 298.15 K (Hartree): -416.777111
Free energy at 298.15 K (Hartree): -416.823227
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1551.3396724711
Atomization energy at 298.15 K (kcal/mol): -1559.1904375701
Atomization enthalpy at 298.15 K (kcal/mol): -1567.487361568
Atomization free energy at 298.15 K (kcal/mol): -1451.075029433