Molecule SMILES: CC(O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.52127, 1.36951, 1.07153
Dipole moment mu (Debye): 4.3993
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1096.9136
Zero-point vibrational energy (Hartree): 0.140094
Internal energy at 0 K (Hartree): -400.976247
Internal energy at 298.15 K (Hartree): -400.96742
Enthalpy at 298.15 K (Hartree): -400.966476
Free energy at 298.15 K (Hartree): -401.010332
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1585.659394699
Atomization energy at 298.15 K (kcal/mol): -1595.228906949
Atomization enthalpy at 298.15 K (kcal/mol): -1604.712450466
Atomization free energy at 298.15 K (kcal/mol): -1473.041609487