Molecule SMILES: c1(noc(=O)o1)N
Rotational constants A, B, C (GHz): 7.58566, 2.36214, 1.8039
Dipole moment mu (Debye): 5.1783
Isotropic polarizability alpha (Bohr^3): 41.27
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 614.8399
Zero-point vibrational energy (Hartree): 0.055698
Internal energy at 0 K (Hartree): -412.528245
Internal energy at 298.15 K (Hartree): -412.522716
Enthalpy at 298.15 K (Hartree): -412.521772
Free energy at 298.15 K (Hartree): -412.557489
Heat capacity at 298.15 K (cal/mol K): 19.934
Atomization energy at 0 K (kcal/mol): -924.129994264
Atomization energy at 298.15 K (kcal/mol): -928.658726717
Atomization enthalpy at 298.15 K (kcal/mol): -933.398929703
Atomization free energy at 298.15 K (kcal/mol): -863.835791999