Molecule SMILES: CC(NC(=N)C=O)C#N
Rotational constants A, B, C (GHz): 3.69119, 0.81527, 0.72866
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1505.3994
Zero-point vibrational energy (Hartree): 0.122459
Internal energy at 0 K (Hartree): -434.088624
Internal energy at 298.15 K (Hartree): -434.07885
Enthalpy at 298.15 K (Hartree): -434.077906
Free energy at 298.15 K (Hartree): -434.124207
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1591.796432719
Atomization energy at 298.15 K (kcal/mol): -1599.883141202
Atomization enthalpy at 298.15 K (kcal/mol): -1608.773061205
Atomization free energy at 298.15 K (kcal/mol): -1484.00230919