Molecule SMILES: CN=CN(C)C(=O)C#N
Rotational constants A, B, C (GHz): 4.19748, 0.88258, 0.7359
Dipole moment mu (Debye): 3.7906
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1479.0901
Zero-point vibrational energy (Hartree): 0.122655
Internal energy at 0 K (Hartree): -434.099365
Internal energy at 298.15 K (Hartree): -434.089635
Enthalpy at 298.15 K (Hartree): -434.088691
Free energy at 298.15 K (Hartree): -434.134454
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1598.536506888
Atomization energy at 298.15 K (kcal/mol): -1606.650825767
Atomization enthalpy at 298.15 K (kcal/mol): -1615.54074577
Atomization free energy at 298.15 K (kcal/mol): -1490.432393913