Molecule SMILES: CC1(CO1)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.67858, 1.25624, 1.04313
Dipole moment mu (Debye): 3.083
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1147.7559
Zero-point vibrational energy (Hartree): 0.136944
Internal energy at 0 K (Hartree): -418.029325
Internal energy at 298.15 K (Hartree): -418.021317
Enthalpy at 298.15 K (Hartree): -418.020373
Free energy at 298.15 K (Hartree): -418.062226
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1703.189947872
Atomization energy at 298.15 K (kcal/mol): -1713.274017502
Atomization enthalpy at 298.15 K (kcal/mol): -1722.75693351
Atomization free energy at 298.15 K (kcal/mol): -1587.335471238