Molecule SMILES: CC1C=CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.21757, 1.30373, 0.98519
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1191.368
Zero-point vibrational energy (Hartree): 0.136804
Internal energy at 0 K (Hartree): -418.062721
Internal energy at 298.15 K (Hartree): -418.054382
Enthalpy at 298.15 K (Hartree): -418.053438
Free energy at 298.15 K (Hartree): -418.095801
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1724.1462384361
Atomization energy at 298.15 K (kcal/mol): -1734.022602587
Atomization enthalpy at 298.15 K (kcal/mol): -1743.5055185951
Atomization free energy at 298.15 K (kcal/mol): -1608.404085913