Molecule SMILES: c1c(n[nH]n1)OC(=O)N
Rotational constants A, B, C (GHz): 5.26613, 1.05842, 0.88146
Dipole moment mu (Debye): 2.7408
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1201.3334
Zero-point vibrational energy (Hartree): 0.091147
Internal energy at 0 K (Hartree): -486.102747
Internal energy at 298.15 K (Hartree): -486.094903
Enthalpy at 298.15 K (Hartree): -486.093959
Free energy at 298.15 K (Hartree): -486.136383
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1315.721338133
Atomization energy at 298.15 K (kcal/mol): -1322.352225736
Atomization enthalpy at 298.15 K (kcal/mol): -1329.463157724
Atomization free energy at 298.15 K (kcal/mol): -1226.197766648