Molecule SMILES: OC(C=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.52, 1.37574, 1.13576
Dipole moment mu (Debye): 3.5988
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1102.3369
Zero-point vibrational energy (Hartree): 0.121463
Internal energy at 0 K (Hartree): -475.002464
Internal energy at 298.15 K (Hartree): -474.993509
Enthalpy at 298.15 K (Hartree): -474.992565
Free energy at 298.15 K (Hartree): -475.036606
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1561.9295143551
Atomization energy at 298.15 K (kcal/mol): -1570.530152709
Atomization enthalpy at 298.15 K (kcal/mol): -1579.420072712
Atomization free energy at 298.15 K (kcal/mol): -1453.3353168511