Molecule SMILES: OC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.16323, 2.1856, 1.35108
Dipole moment mu (Debye): 3.8648
Isotropic polarizability alpha (Bohr^3): 54.92
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 836.7211
Zero-point vibrational energy (Hartree): 0.095489
Internal energy at 0 K (Hartree): -435.783362
Internal energy at 298.15 K (Hartree): -435.776208
Enthalpy at 298.15 K (Hartree): -435.775264
Free energy at 298.15 K (Hartree): -435.814955
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1328.6317082991
Atomization energy at 298.15 K (kcal/mol): -1335.696204621
Atomization enthalpy at 298.15 K (kcal/mol): -1342.807764118
Atomization free energy at 298.15 K (kcal/mol): -1240.936070531