Molecule SMILES: CC(C)OC(=NC)C#C
Rotational constants A, B, C (GHz): 2.53251, 1.03281, 0.82431
Dipole moment mu (Debye): 0.4274
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1486.4295
Zero-point vibrational energy (Hartree): 0.166754
Internal energy at 0 K (Hartree): -403.12579
Internal energy at 298.15 K (Hartree): -403.114955
Enthalpy at 298.15 K (Hartree): -403.114011
Free energy at 298.15 K (Hartree): -403.161833
Heat capacity at 298.15 K (cal/mol K): 38.592
Atomization energy at 0 K (kcal/mol): -1911.984154987
Atomization energy at 298.15 K (kcal/mol): -1922.960542415
Atomization enthalpy at 298.15 K (kcal/mol): -1934.222446438
Atomization free energy at 298.15 K (kcal/mol): -1778.352975892