Molecule SMILES: C1N2C3C4OC=NC13C24
Rotational constants A, B, C (GHz): 3.81221, 2.05849, 1.59349
Dipole moment mu (Debye): 0.7703
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 807.1702
Zero-point vibrational energy (Hartree): 0.115653
Internal energy at 0 K (Hartree): -416.702898
Internal energy at 298.15 K (Hartree): -416.697342
Enthalpy at 298.15 K (Hartree): -416.696397
Free energy at 298.15 K (Hartree): -416.732503
Heat capacity at 298.15 K (cal/mol K): 23.642
Atomization energy at 0 K (kcal/mol): -1498.696687443
Atomization energy at 298.15 K (kcal/mol): -1508.542303653
Atomization enthalpy at 298.15 K (kcal/mol): -1516.838600142
Atomization free energy at 298.15 K (kcal/mol): -1394.144902917