Molecule SMILES: OC1CC11N=CNC1=N
Rotational constants A, B, C (GHz): 2.76204, 1.58905, 1.1787
Dipole moment mu (Debye): 4.4794
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1034.4416
Zero-point vibrational energy (Hartree): 0.125357
Internal energy at 0 K (Hartree): -434.072327
Internal energy at 298.15 K (Hartree): -434.064441
Enthalpy at 298.15 K (Hartree): -434.063497
Free energy at 298.15 K (Hartree): -434.104598
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1581.569918546
Atomization energy at 298.15 K (kcal/mol): -1590.841364021
Atomization enthalpy at 298.15 K (kcal/mol): -1599.731284024
Atomization free energy at 298.15 K (kcal/mol): -1471.6974852091