Molecule SMILES: COC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.11815, 1.29505, 0.94818
Dipole moment mu (Debye): 4.7385
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1209.7814
Zero-point vibrational energy (Hartree): 0.135999
Internal energy at 0 K (Hartree): -455.152283
Internal energy at 298.15 K (Hartree): -455.143486
Enthalpy at 298.15 K (Hartree): -455.142542
Free energy at 298.15 K (Hartree): -455.186199
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1643.6713467311
Atomization energy at 298.15 K (kcal/mol): -1653.259684251
Atomization enthalpy at 298.15 K (kcal/mol): -1662.742600259
Atomization free energy at 298.15 K (kcal/mol): -1528.19776806