Molecule SMILES: CC1OC=NCC1C#C
Rotational constants A, B, C (GHz): 2.05697, 1.78355, 1.28298
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1062.5041
Zero-point vibrational energy (Hartree): 0.14762
Internal energy at 0 K (Hartree): -401.932372
Internal energy at 298.15 K (Hartree): -401.923831
Enthalpy at 298.15 K (Hartree): -401.922887
Free energy at 298.15 K (Hartree): -401.965371
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1790.955239139
Atomization energy at 298.15 K (kcal/mol): -1801.594026725
Atomization enthalpy at 298.15 K (kcal/mol): -1811.669938738
Atomization free energy at 298.15 K (kcal/mol): -1668.78488442