Molecule SMILES: OC1(CNC1C=O)C=O
Rotational constants A, B, C (GHz): 2.15111, 1.47475, 1.09076
Dipole moment mu (Debye): 4.0811
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1123.7235
Zero-point vibrational energy (Hartree): 0.121674
Internal energy at 0 K (Hartree): -475.004752
Internal energy at 298.15 K (Hartree): -474.995841
Enthalpy at 298.15 K (Hartree): -474.994897
Free energy at 298.15 K (Hartree): -475.039289
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1563.365254947
Atomization energy at 298.15 K (kcal/mol): -1571.993503697
Atomization enthalpy at 298.15 K (kcal/mol): -1580.8834237
Atomization free energy at 298.15 K (kcal/mol): -1455.018923498