Molecule SMILES: OC1CC(=O)NCC1=O
Rotational constants A, B, C (GHz): 2.8883, 1.36722, 0.97153
Dipole moment mu (Debye): 2.9488
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1142.8068
Zero-point vibrational energy (Hartree): 0.124758
Internal energy at 0 K (Hartree): -475.080462
Internal energy at 298.15 K (Hartree): -475.072312
Enthalpy at 298.15 K (Hartree): -475.071368
Free energy at 298.15 K (Hartree): -475.113582
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1610.8739613371
Atomization energy at 298.15 K (kcal/mol): -1619.979744436
Atomization enthalpy at 298.15 K (kcal/mol): -1628.869664439
Atomization free energy at 298.15 K (kcal/mol): -1501.638449635