Molecule SMILES: c1c(ocnc1=O)C#N
Rotational constants A, B, C (GHz): 3.89257, 1.2346, 0.93731
Dipole moment mu (Debye): 2.2242
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1105.8208
Zero-point vibrational energy (Hartree): 0.066922
Internal energy at 0 K (Hartree): -451.591384
Internal energy at 298.15 K (Hartree): -451.584471
Enthalpy at 298.15 K (Hartree): -451.583527
Free energy at 298.15 K (Hartree): -451.623326
Heat capacity at 298.15 K (cal/mol K): 24.667
Atomization energy at 0 K (kcal/mol): -1292.7300358821
Atomization energy at 298.15 K (kcal/mol): -1298.169283894
Atomization enthalpy at 298.15 K (kcal/mol): -1304.094223872
Atomization free energy at 298.15 K (kcal/mol): -1216.1306397611