Molecule SMILES: CC(CC#N)OC=N
Rotational constants A, B, C (GHz): 2.13366, 1.86017, 1.052
Dipole moment mu (Debye): 4.4189
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1094.9253
Zero-point vibrational energy (Hartree): 0.128991
Internal energy at 0 K (Hartree): -379.937717
Internal energy at 298.15 K (Hartree): -379.928844
Enthalpy at 298.15 K (Hartree): -379.927899
Free energy at 298.15 K (Hartree): -379.971983
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1549.553154348
Atomization energy at 298.15 K (kcal/mol): -1558.2052484401
Atomization enthalpy at 298.15 K (kcal/mol): -1567.0951684431
Atomization free energy at 298.15 K (kcal/mol): -1443.6823459041