Molecule SMILES: CC12NC1C(O)C1NC21
Rotational constants A, B, C (GHz): 2.82643, 1.64731, 1.29906
Dipole moment mu (Debye): 3.4449
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1026.9691
Zero-point vibrational energy (Hartree): 0.160838
Internal energy at 0 K (Hartree): -419.156028
Internal energy at 298.15 K (Hartree): -419.148172
Enthalpy at 298.15 K (Hartree): -419.147228
Free energy at 298.15 K (Hartree): -419.187883
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1782.354600785
Atomization energy at 298.15 K (kcal/mol): -1794.311157271
Atomization enthalpy at 298.15 K (kcal/mol): -1804.980065289
Atomization free energy at 298.15 K (kcal/mol): -1652.472787965