Molecule SMILES: C(CNC=O)COC=O
Rotational constants A, B, C (GHz): 4.16859, 0.53699, 0.50284
Dipole moment mu (Debye): 4.6194
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 2084.4431
Zero-point vibrational energy (Hartree): 0.146043
Internal energy at 0 K (Hartree): -476.266777
Internal energy at 298.15 K (Hartree): -476.256576
Enthalpy at 298.15 K (Hartree): -476.255632
Free energy at 298.15 K (Hartree): -476.305928
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1727.445680758
Atomization energy at 298.15 K (kcal/mol): -1737.041548386
Atomization enthalpy at 298.15 K (kcal/mol): -1747.117460399
Atomization free energy at 298.15 K (kcal/mol): -1608.623714063