Molecule SMILES: c1c(nco1)OC(=O)N
Rotational constants A, B, C (GHz): 5.05955, 0.99818, 0.98232
Dipole moment mu (Debye): 2.2385
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1179.192
Zero-point vibrational energy (Hartree): 0.089987
Internal energy at 0 K (Hartree): -489.944041
Internal energy at 298.15 K (Hartree): -489.936303
Enthalpy at 298.15 K (Hartree): -489.935359
Free energy at 298.15 K (Hartree): -489.97797
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1377.0070046181
Atomization energy at 298.15 K (kcal/mol): -1383.705035684
Atomization enthalpy at 298.15 K (kcal/mol): -1390.815967672
Atomization free energy at 298.15 K (kcal/mol): -1288.027483436