Molecule SMILES: C1COC(=N1)C#N
Rotational constants A, B, C (GHz): 8.09235, 1.97691, 1.62107
Dipole moment mu (Debye): 4.9482
Isotropic polarizability alpha (Bohr^3): 53.7
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 704.9626
Zero-point vibrational energy (Hartree): 0.080115
Internal energy at 0 K (Hartree): -339.452794
Internal energy at 298.15 K (Hartree): -339.446818
Enthalpy at 298.15 K (Hartree): -339.445874
Free energy at 298.15 K (Hartree): -339.483063
Heat capacity at 298.15 K (cal/mol K): 20.317
Atomization energy at 0 K (kcal/mol): -1149.792898317
Atomization energy at 298.15 K (kcal/mol): -1155.819494753
Atomization enthalpy at 298.15 K (kcal/mol): -1161.745689749
Atomization free energy at 298.15 K (kcal/mol): -1077.282978349