Molecule SMILES: C#Cc1c(nno1)C=O
Rotational constants A, B, C (GHz): 2.36871, 1.58757, 0.95051
Dipole moment mu (Debye): 5.0554
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1100.862
Zero-point vibrational energy (Hartree): 0.063511
Internal energy at 0 K (Hartree): -451.492079
Internal energy at 298.15 K (Hartree): -451.484519
Enthalpy at 298.15 K (Hartree): -451.483574
Free energy at 298.15 K (Hartree): -451.524551
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1230.415254637
Atomization energy at 298.15 K (kcal/mol): -1235.448504326
Atomization enthalpy at 298.15 K (kcal/mol): -1241.372816795
Atomization free energy at 298.15 K (kcal/mol): -1154.148438286