Molecule SMILES: CC12OC1C1CN1C2=N
Rotational constants A, B, C (GHz): 2.68616, 1.94084, 1.34391
Dipole moment mu (Debye): 2.4619
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 963.3925
Zero-point vibrational energy (Hartree): 0.136664
Internal energy at 0 K (Hartree): -417.973971
Internal energy at 298.15 K (Hartree): -417.966479
Enthalpy at 298.15 K (Hartree): -417.965535
Free energy at 298.15 K (Hartree): -418.005618
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1668.4548146861
Atomization energy at 298.15 K (kcal/mol): -1678.8626789601
Atomization enthalpy at 298.15 K (kcal/mol): -1688.345594968
Atomization free energy at 298.15 K (kcal/mol): -1551.8134417661