Molecule SMILES: C1C2C=CC3N=COC123
Rotational constants A, B, C (GHz): 3.01845, 2.03459, 1.43785
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 889.2138
Zero-point vibrational energy (Hartree): 0.127168
Internal energy at 0 K (Hartree): -400.749807
Internal energy at 298.15 K (Hartree): -400.743552
Enthalpy at 298.15 K (Hartree): -400.742608
Free energy at 298.15 K (Hartree): -400.780173
Heat capacity at 298.15 K (cal/mol K): 25.879
Atomization energy at 0 K (kcal/mol): -1676.736678468
Atomization energy at 298.15 K (kcal/mol): -1687.0328461401
Atomization enthalpy at 298.15 K (kcal/mol): -1695.922766143
Atomization free energy at 298.15 K (kcal/mol): -1566.2850543241