Molecule SMILES: CC1OC(=O)CNC1=N
Rotational constants A, B, C (GHz): 2.82247, 1.42527, 1.11939
Dipole moment mu (Debye): 3.7091
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1098.7192
Zero-point vibrational energy (Hartree): 0.13687
Internal energy at 0 K (Hartree): -455.189765
Internal energy at 298.15 K (Hartree): -455.181304
Enthalpy at 298.15 K (Hartree): -455.180359
Free energy at 298.15 K (Hartree): -455.223094
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1667.1916390691
Atomization energy at 298.15 K (kcal/mol): -1676.9908196131
Atomization enthalpy at 298.15 K (kcal/mol): -1686.4731081121
Atomization free energy at 298.15 K (kcal/mol): -1551.349712615