Molecule SMILES: C#CC(=O)c1cocn1
Rotational constants A, B, C (GHz): 3.75786, 1.23262, 0.92817
Dipole moment mu (Debye): 2.4773
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1138.7277
Zero-point vibrational energy (Hartree): 0.077262
Internal energy at 0 K (Hartree): -435.48842
Internal energy at 298.15 K (Hartree): -435.480985
Enthalpy at 298.15 K (Hartree): -435.48004
Free energy at 298.15 K (Hartree): -435.521089
Heat capacity at 298.15 K (cal/mol K): 26.5
Atomization energy at 0 K (kcal/mol): -1376.7233705501
Atomization energy at 298.15 K (kcal/mol): -1382.7242391171
Atomization enthalpy at 298.15 K (kcal/mol): -1389.241547591
Atomization free energy at 298.15 K (kcal/mol): -1294.202799505