Molecule SMILES: CC1OC2C1NC2=N
Rotational constants A, B, C (GHz): 3.86519, 1.77784, 1.67297
Dipole moment mu (Debye): 4.0834
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 843.4291
Zero-point vibrational energy (Hartree): 0.131224
Internal energy at 0 K (Hartree): -379.887235
Internal energy at 298.15 K (Hartree): -379.880137
Enthalpy at 298.15 K (Hartree): -379.879193
Free energy at 298.15 K (Hartree): -379.918461
Heat capacity at 298.15 K (cal/mol K): 27.176
Atomization energy at 0 K (kcal/mol): -1517.87524501
Atomization energy at 298.15 K (kcal/mol): -1527.641167577
Atomization enthalpy at 298.15 K (kcal/mol): -1536.531715089
Atomization free energy at 298.15 K (kcal/mol): -1410.096809206