Molecule SMILES: CC(=O)N(C=N)C=NC
Rotational constants A, B, C (GHz): 2.3948, 1.16118, 0.80519
Dipole moment mu (Debye): 4.0925
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1418.8671
Zero-point vibrational energy (Hartree): 0.145351
Internal energy at 0 K (Hartree): -435.287855
Internal energy at 298.15 K (Hartree): -435.277795
Enthalpy at 298.15 K (Hartree): -435.276851
Free energy at 298.15 K (Hartree): -435.323498
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1716.473058384
Atomization energy at 298.15 K (kcal/mol): -1726.157404781
Atomization enthalpy at 298.15 K (kcal/mol): -1736.233316794
Atomization free energy at 298.15 K (kcal/mol): -1595.345623623