Molecule SMILES: CC12OC1CN=C2N
Rotational constants A, B, C (GHz): 2.74095, 2.65785, 1.58299
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 824.5563
Zero-point vibrational energy (Hartree): 0.131353
Internal energy at 0 K (Hartree): -379.923505
Internal energy at 298.15 K (Hartree): -379.916209
Enthalpy at 298.15 K (Hartree): -379.915264
Free energy at 298.15 K (Hartree): -379.954504
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1540.63499644
Atomization energy at 298.15 K (kcal/mol): -1550.276672225
Atomization enthalpy at 298.15 K (kcal/mol): -1559.166592228
Atomization free energy at 298.15 K (kcal/mol): -1432.714116093