Molecule SMILES: C1C(=O)COC(=N1)C=O
Rotational constants A, B, C (GHz): 4.63321, 1.0565, 0.87237
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1222.342
Zero-point vibrational energy (Hartree): 0.099612
Internal energy at 0 K (Hartree): -473.848155
Internal energy at 298.15 K (Hartree): -473.840013
Enthalpy at 298.15 K (Hartree): -473.839068
Free energy at 298.15 K (Hartree): -473.882547
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1465.4418479881
Atomization energy at 298.15 K (kcal/mol): -1472.775545671
Atomization enthalpy at 298.15 K (kcal/mol): -1480.478846155
Atomization free energy at 298.15 K (kcal/mol): -1370.375489506