Molecule SMILES: NCC(=O)OC=N
Rotational constants A, B, C (GHz): 9.14031, 1.33098, 1.1772
Dipole moment mu (Debye): 1.2698
Isotropic polarizability alpha (Bohr^3): 53.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 950.092
Zero-point vibrational energy (Hartree): 0.101077
Internal energy at 0 K (Hartree): -377.795528
Internal energy at 298.15 K (Hartree): -377.78772
Enthalpy at 298.15 K (Hartree): -377.786776
Free energy at 298.15 K (Hartree): -377.828332
Heat capacity at 298.15 K (cal/mol K): 25.722
Atomization energy at 0 K (kcal/mol): -1227.843095246
Atomization energy at 298.15 K (kcal/mol): -1234.496573173
Atomization enthalpy at 298.15 K (kcal/mol): -1241.608760179
Atomization free energy at 298.15 K (kcal/mol): -1143.296925149