Molecule SMILES: CC(O)C1=CNC(O)=N1
Rotational constants A, B, C (GHz): 3.46029, 1.03946, 0.94138
Dipole moment mu (Debye): 3.3922
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1278.0455
Zero-point vibrational energy (Hartree): 0.1365
Internal energy at 0 K (Hartree): -455.189798
Internal energy at 298.15 K (Hartree): -455.181001
Enthalpy at 298.15 K (Hartree): -455.180057
Free energy at 298.15 K (Hartree): -455.22351
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1667.2123468661
Atomization energy at 298.15 K (kcal/mol): -1676.8006843861
Atomization enthalpy at 298.15 K (kcal/mol): -1686.283600394
Atomization free energy at 298.15 K (kcal/mol): -1551.610756359