Molecule SMILES: c1c(nno1)C(=O)N
Rotational constants A, B, C (GHz): 5.26732, 1.61721, 1.23732
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 53.76
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 867.2124
Zero-point vibrational energy (Hartree): 0.072345
Internal energy at 0 K (Hartree): -430.729561
Internal energy at 298.15 K (Hartree): -430.722767
Enthalpy at 298.15 K (Hartree): -430.721823
Free energy at 298.15 K (Hartree): -430.760861
Heat capacity at 298.15 K (cal/mol K): 24.07
Atomization energy at 0 K (kcal/mol): -1134.338606665
Atomization energy at 298.15 K (kcal/mol): -1139.85127323
Atomization enthalpy at 298.15 K (kcal/mol): -1145.776840717
Atomization free energy at 298.15 K (kcal/mol): -1059.469880366