Molecule SMILES: OC12C3C4C3N(C14)C2=N
Rotational constants A, B, C (GHz): 2.82545, 2.15131, 1.54738
Dipole moment mu (Debye): 3.8513
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 849.3757
Zero-point vibrational energy (Hartree): 0.113425
Internal energy at 0 K (Hartree): -416.699326
Internal energy at 298.15 K (Hartree): -416.692767
Enthalpy at 298.15 K (Hartree): -416.691823
Free energy at 298.15 K (Hartree): -416.729959
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1496.455225295
Atomization energy at 298.15 K (kcal/mol): -1505.671449978
Atomization enthalpy at 298.15 K (kcal/mol): -1513.968373976
Atomization free energy at 298.15 K (kcal/mol): -1392.5485200211