Molecule SMILES: CC(C)C1=COC(=N)N1
Rotational constants A, B, C (GHz): 3.46009, 1.01042, 0.94313
Dipole moment mu (Debye): 3.8532
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1338.7591
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -419.242463
Internal energy at 298.15 K (Hartree): -419.233078
Enthalpy at 298.15 K (Hartree): -419.232134
Free energy at 298.15 K (Hartree): -419.276897
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1836.5933412001
Atomization energy at 298.15 K (kcal/mol): -1847.590436425
Atomization enthalpy at 298.15 K (kcal/mol): -1858.259344443
Atomization free energy at 298.15 K (kcal/mol): -1708.3298740911