Molecule SMILES: C1N2C3C4N=COC13C24
Rotational constants A, B, C (GHz): 3.75605, 2.09178, 1.60262
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 803.9605
Zero-point vibrational energy (Hartree): 0.115693
Internal energy at 0 K (Hartree): -416.703903
Internal energy at 298.15 K (Hartree): -416.698359
Enthalpy at 298.15 K (Hartree): -416.697414
Free energy at 298.15 K (Hartree): -416.733503
Heat capacity at 298.15 K (cal/mol K): 23.612
Atomization energy at 0 K (kcal/mol): -1499.327333988
Atomization energy at 298.15 K (kcal/mol): -1509.180480306
Atomization enthalpy at 298.15 K (kcal/mol): -1517.476776795
Atomization free energy at 298.15 K (kcal/mol): -1394.772411917