Molecule SMILES: COC1CNC(O1)=NC
Rotational constants A, B, C (GHz): 2.60044, 1.2665, 0.92176
Dipole moment mu (Debye): 2.8984
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1303.2167
Zero-point vibrational energy (Hartree): 0.158944
Internal energy at 0 K (Hartree): -456.355755
Internal energy at 298.15 K (Hartree): -456.346055
Enthalpy at 298.15 K (Hartree): -456.345111
Free energy at 298.15 K (Hartree): -456.391769
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1771.009238065
Atomization energy at 298.15 K (kcal/mol): -1781.808040446
Atomization enthalpy at 298.15 K (kcal/mol): -1792.476948464
Atomization free energy at 298.15 K (kcal/mol): -1643.481211504