Molecule SMILES: C#Cc1c(ocn1)C=O
Rotational constants A, B, C (GHz): 2.39342, 1.58906, 0.955
Dipole moment mu (Debye): 1.964
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1112.0772
Zero-point vibrational energy (Hartree): 0.07697
Internal energy at 0 K (Hartree): -435.491667
Internal energy at 298.15 K (Hartree): -435.484209
Enthalpy at 298.15 K (Hartree): -435.483265
Free energy at 298.15 K (Hartree): -435.524025
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1378.7608922731
Atomization energy at 298.15 K (kcal/mol): -1384.7473281331
Atomization enthalpy at 298.15 K (kcal/mol): -1391.2652641161
Atomization free energy at 298.15 K (kcal/mol): -1296.045165929