Molecule SMILES: O=C1OC2CC3CN1C23
Rotational constants A, B, C (GHz): 3.07235, 1.97132, 1.53011
Dipole moment mu (Debye): 5.0709
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 867.7402
Zero-point vibrational energy (Hartree): 0.127545
Internal energy at 0 K (Hartree): -437.89055
Internal energy at 298.15 K (Hartree): -437.884366
Enthalpy at 298.15 K (Hartree): -437.883422
Free energy at 298.15 K (Hartree): -437.921143
Heat capacity at 298.15 K (cal/mol K): 25.047
Atomization energy at 0 K (kcal/mol): -1628.3783248921
Atomization energy at 298.15 K (kcal/mol): -1638.718418194
Atomization enthalpy at 298.15 K (kcal/mol): -1647.608338197
Atomization free energy at 298.15 K (kcal/mol): -1517.813121619