Molecule SMILES: OC1C2NC(=N)C(=O)C12
Rotational constants A, B, C (GHz): 2.51245, 1.68602, 1.40927
Dipole moment mu (Debye): 5.3526
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 954.6897
Zero-point vibrational energy (Hartree): 0.113752
Internal energy at 0 K (Hartree): -453.948954
Internal energy at 298.15 K (Hartree): -453.941357
Enthalpy at 298.15 K (Hartree): -453.940412
Free energy at 298.15 K (Hartree): -453.980982
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1516.423189184
Atomization energy at 298.15 K (kcal/mol): -1524.987432016
Atomization enthalpy at 298.15 K (kcal/mol): -1533.283728505
Atomization free energy at 298.15 K (kcal/mol): -1413.135835293