Molecule SMILES: C#Cc1coc(n1)C=O
Rotational constants A, B, C (GHz): 6.93147, 0.91335, 0.80701
Dipole moment mu (Debye): 2.9465
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1294.6579
Zero-point vibrational energy (Hartree): 0.076669
Internal energy at 0 K (Hartree): -435.489302
Internal energy at 298.15 K (Hartree): -435.481797
Enthalpy at 298.15 K (Hartree): -435.480852
Free energy at 298.15 K (Hartree): -435.521659
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1377.2768334881
Atomization energy at 298.15 K (kcal/mol): -1383.233776425
Atomization enthalpy at 298.15 K (kcal/mol): -1389.751084899
Atomization free energy at 298.15 K (kcal/mol): -1294.560479635