Molecule SMILES: C(C1CO1)C1=NNC=C1
Rotational constants A, B, C (GHz): 5.12501, 0.93583, 0.82771
Dipole moment mu (Debye): 1.2258
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1352.5431
Zero-point vibrational energy (Hartree): 0.137911
Internal energy at 0 K (Hartree): -418.005267
Internal energy at 298.15 K (Hartree): -417.997418
Enthalpy at 298.15 K (Hartree): -417.996474
Free energy at 298.15 K (Hartree): -418.038837
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1688.09333635
Atomization energy at 298.15 K (kcal/mol): -1698.277179911
Atomization enthalpy at 298.15 K (kcal/mol): -1707.760095919
Atomization free energy at 298.15 K (kcal/mol): -1572.658663237