Molecule SMILES: O=C1NCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.85469, 1.86933, 1.4983
Dipole moment mu (Debye): 3.8872
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 897.5352
Zero-point vibrational energy (Hartree): 0.127561
Internal energy at 0 K (Hartree): -437.917488
Internal energy at 298.15 K (Hartree): -437.91079
Enthalpy at 298.15 K (Hartree): -437.909846
Free energy at 298.15 K (Hartree): -437.948472
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1645.282162334
Atomization energy at 298.15 K (kcal/mol): -1655.29971601
Atomization enthalpy at 298.15 K (kcal/mol): -1664.189636013
Atomization free energy at 298.15 K (kcal/mol): -1534.96231508