Molecule SMILES: c1c(cnoc1=O)N
Rotational constants A, B, C (GHz): 4.02993, 1.91051, 1.29673
Dipole moment mu (Debye): 7.2811
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 851.1007
Zero-point vibrational energy (Hartree): 0.084428
Internal energy at 0 K (Hartree): -414.668603
Internal energy at 298.15 K (Hartree): -414.661952
Enthalpy at 298.15 K (Hartree): -414.661008
Free energy at 298.15 K (Hartree): -414.699289
Heat capacity at 298.15 K (cal/mol K): 25.125
Atomization energy at 0 K (kcal/mol): -1244.6910843871
Atomization energy at 298.15 K (kcal/mol): -1251.182664992
Atomization enthalpy at 298.15 K (kcal/mol): -1257.701228484
Atomization free energy at 298.15 K (kcal/mol): -1163.059693595