Molecule SMILES: OC12C3OC1C3NC2=N
Rotational constants A, B, C (GHz): 3.03129, 1.9374, 1.35976
Dipole moment mu (Debye): 4.0524
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 897.6916
Zero-point vibrational energy (Hartree): 0.113578
Internal energy at 0 K (Hartree): -453.876132
Internal energy at 298.15 K (Hartree): -453.869414
Enthalpy at 298.15 K (Hartree): -453.86847
Free energy at 298.15 K (Hartree): -453.906853
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1470.7267287861
Atomization energy at 298.15 K (kcal/mol): -1479.842552029
Atomization enthalpy at 298.15 K (kcal/mol): -1488.139476027
Atomization free energy at 298.15 K (kcal/mol): -1366.619220632