Molecule SMILES: CC1(COC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.68595, 1.35549, 1.23571
Dipole moment mu (Debye): 4.2292
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1086.3658
Zero-point vibrational energy (Hartree): 0.122872
Internal energy at 0 K (Hartree): -437.872173
Internal energy at 298.15 K (Hartree): -437.863688
Enthalpy at 298.15 K (Hartree): -437.862743
Free energy at 298.15 K (Hartree): -437.90536
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1616.846591999
Atomization energy at 298.15 K (kcal/mol): -1625.742787092
Atomization enthalpy at 298.15 K (kcal/mol): -1634.6320795861
Atomization free energy at 298.15 K (kcal/mol): -1507.909147072