Molecule SMILES: C#Cc1ncoc(=O)n1
Rotational constants A, B, C (GHz): 3.87318, 1.2973, 0.9718
Dipole moment mu (Debye): 3.7798
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.1073
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1084.7851
Zero-point vibrational energy (Hartree): 0.06534
Internal energy at 0 K (Hartree): -451.558914
Internal energy at 298.15 K (Hartree): -451.551735
Enthalpy at 298.15 K (Hartree): -451.550791
Free energy at 298.15 K (Hartree): -451.591096
Heat capacity at 298.15 K (cal/mol K): 25.791
Atomization energy at 0 K (kcal/mol): -1272.3548186521
Atomization energy at 298.15 K (kcal/mol): -1277.62714927
Atomization enthalpy at 298.15 K (kcal/mol): -1283.552089248
Atomization free energy at 298.15 K (kcal/mol): -1195.9060246911