Molecule SMILES: COCCNC(=O)N
Rotational constants A, B, C (GHz): 5.30488, 0.86758, 0.76937
Dipole moment mu (Debye): 3.8505
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1460.3443
Zero-point vibrational energy (Hartree): 0.153342
Internal energy at 0 K (Hartree): -418.28797
Internal energy at 298.15 K (Hartree): -418.278458
Enthalpy at 298.15 K (Hartree): -418.277514
Free energy at 298.15 K (Hartree): -418.323415
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1632.321591448
Atomization energy at 298.15 K (kcal/mol): -1642.3491852681
Atomization enthalpy at 298.15 K (kcal/mol): -1652.42572479
Atomization free energy at 298.15 K (kcal/mol): -1513.563630671