Molecule SMILES: NC(=O)C1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.15796, 1.05242, 0.84484
Dipole moment mu (Debye): 5.1313
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1274.9968
Zero-point vibrational energy (Hartree): 0.113412
Internal energy at 0 K (Hartree): -453.999928
Internal energy at 298.15 K (Hartree): -453.99168
Enthalpy at 298.15 K (Hartree): -453.990735
Free energy at 298.15 K (Hartree): -454.033402
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1548.4098329501
Atomization energy at 298.15 K (kcal/mol): -1556.565567423
Atomization enthalpy at 298.15 K (kcal/mol): -1564.861863912
Atomization free energy at 298.15 K (kcal/mol): -1446.029857073