Molecule SMILES: CC(C#N)C(C)=NO
Rotational constants A, B, C (GHz): 3.26732, 1.40667, 1.10398
Dipole moment mu (Debye): 3.6702
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1073.4763
Zero-point vibrational energy (Hartree): 0.128017
Internal energy at 0 K (Hartree): -379.902336
Internal energy at 298.15 K (Hartree): -379.89309
Enthalpy at 298.15 K (Hartree): -379.892146
Free energy at 298.15 K (Hartree): -379.936783
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1527.351258419
Atomization energy at 298.15 K (kcal/mol): -1535.769291654
Atomization enthalpy at 298.15 K (kcal/mol): -1544.659839166
Atomization free energy at 298.15 K (kcal/mol): -1421.594029104