Molecule SMILES: OCC1NC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.2521, 1.2028, 0.87669
Dipole moment mu (Debye): 1.3077
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1289.3439
Zero-point vibrational energy (Hartree): 0.121948
Internal energy at 0 K (Hartree): -475.00498
Internal energy at 298.15 K (Hartree): -474.995717
Enthalpy at 298.15 K (Hartree): -474.994773
Free energy at 298.15 K (Hartree): -475.039788
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1563.508326999
Atomization energy at 298.15 K (kcal/mol): -1571.915692581
Atomization enthalpy at 298.15 K (kcal/mol): -1580.805612584
Atomization free energy at 298.15 K (kcal/mol): -1455.332050489