Molecule SMILES: C1C(=NCCO)OCO1
Rotational constants A, B, C (GHz): 5.11908, 0.76103, 0.68594
Dipole moment mu (Debye): 3.2382
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1603.3024
Zero-point vibrational energy (Hartree): 0.147898
Internal energy at 0 K (Hartree): -476.221281
Internal energy at 298.15 K (Hartree): -476.212398
Enthalpy at 298.15 K (Hartree): -476.211453
Free energy at 298.15 K (Hartree): -476.256459
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1698.896531294
Atomization energy at 298.15 K (kcal/mol): -1709.319455784
Atomization enthalpy at 298.15 K (kcal/mol): -1719.394740288
Atomization free energy at 298.15 K (kcal/mol): -1577.581471342