Molecule SMILES: C1C2C=CC11N=COC21
Rotational constants A, B, C (GHz): 3.7603, 1.84003, 1.59565
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 846.3265
Zero-point vibrational energy (Hartree): 0.127364
Internal energy at 0 K (Hartree): -400.702552
Internal energy at 298.15 K (Hartree): -400.69672
Enthalpy at 298.15 K (Hartree): -400.695776
Free energy at 298.15 K (Hartree): -400.732323
Heat capacity at 298.15 K (cal/mol K): 25.232
Atomization energy at 0 K (kcal/mol): -1647.0837406731
Atomization energy at 298.15 K (kcal/mol): -1657.6453446521
Atomization enthalpy at 298.15 K (kcal/mol): -1666.535264655
Atomization free energy at 298.15 K (kcal/mol): -1536.2587486741