Molecule SMILES: O=C1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.94717, 2.53596, 2.11136
Dipole moment mu (Debye): 3.7133
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 659.2009
Zero-point vibrational energy (Hartree): 0.097009
Internal energy at 0 K (Hartree): -398.539808
Internal energy at 298.15 K (Hartree): -398.534345
Enthalpy at 298.15 K (Hartree): -398.533401
Free energy at 298.15 K (Hartree): -398.569289
Heat capacity at 298.15 K (cal/mol K): 21.483
Atomization energy at 0 K (kcal/mol): -1312.4752340761
Atomization energy at 298.15 K (kcal/mol): -1320.601475626
Atomization enthalpy at 298.15 K (kcal/mol): -1327.713035123
Atomization free energy at 298.15 K (kcal/mol): -1223.7103209721