Molecule SMILES: c1c(nno1)C#CCO
Rotational constants A, B, C (GHz): 7.12722, 0.63275, 0.60313
Dipole moment mu (Debye): 4.2697
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1732.8787
Zero-point vibrational energy (Hartree): 0.087704
Internal energy at 0 K (Hartree): -452.679321
Internal energy at 298.15 K (Hartree): -452.670929
Enthalpy at 298.15 K (Hartree): -452.669985
Free energy at 298.15 K (Hartree): -452.714255
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1347.5686749011
Atomization energy at 298.15 K (kcal/mol): -1353.85694259
Atomization enthalpy at 298.15 K (kcal/mol): -1360.967874578
Atomization free energy at 298.15 K (kcal/mol): -1259.4758239361