Molecule SMILES: CC(=O)OC(=NC)C#C
Rotational constants A, B, C (GHz): 2.73327, 1.11846, 0.9187
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1323.0023
Zero-point vibrational energy (Hartree): 0.119454
Internal energy at 0 K (Hartree): -437.882971
Internal energy at 298.15 K (Hartree): -437.872716
Enthalpy at 298.15 K (Hartree): -437.871772
Free energy at 298.15 K (Hartree): -437.919507
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1623.622434181
Atomization energy at 298.15 K (kcal/mol): -1631.407938344
Atomization enthalpy at 298.15 K (kcal/mol): -1640.297858347
Atomization free energy at 298.15 K (kcal/mol): -1516.786516895