Molecule SMILES: CC1CNC(C=O)=NC1
Rotational constants A, B, C (GHz): 4.3322, 1.00078, 0.84091
Dipole moment mu (Debye): 3.0914
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1364.3867
Zero-point vibrational energy (Hartree): 0.160179
Internal energy at 0 K (Hartree): -419.24376
Internal energy at 298.15 K (Hartree): -419.234875
Enthalpy at 298.15 K (Hartree): -419.233931
Free energy at 298.15 K (Hartree): -419.277683
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1837.407220373
Atomization energy at 298.15 K (kcal/mol): -1848.718070098
Atomization enthalpy at 298.15 K (kcal/mol): -1859.386978116
Atomization free energy at 298.15 K (kcal/mol): -1708.8230961651