Molecule SMILES: OC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.74647, 1.808, 1.26794
Dipole moment mu (Debye): 0.8413
Isotropic polarizability alpha (Bohr^3): 55.28
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 877.7316
Zero-point vibrational energy (Hartree): 0.096407
Internal energy at 0 K (Hartree): -435.814704
Internal energy at 298.15 K (Hartree): -435.807766
Enthalpy at 298.15 K (Hartree): -435.806822
Free energy at 298.15 K (Hartree): -435.846217
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1348.2990953771
Atomization energy at 298.15 K (kcal/mol): -1355.499133643
Atomization enthalpy at 298.15 K (kcal/mol): -1362.61069314
Atomization free energy at 298.15 K (kcal/mol): -1260.5532568891