Molecule SMILES: O=COCC1NCC1=O
Rotational constants A, B, C (GHz): 4.16296, 0.84838, 0.74027
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1447.4162
Zero-point vibrational energy (Hartree): 0.122854
Internal energy at 0 K (Hartree): -475.02761
Internal energy at 298.15 K (Hartree): -475.018822
Enthalpy at 298.15 K (Hartree): -475.017878
Free energy at 298.15 K (Hartree): -475.062624
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1577.708855669
Atomization energy at 298.15 K (kcal/mol): -1586.414288026
Atomization enthalpy at 298.15 K (kcal/mol): -1595.304208029
Atomization free energy at 298.15 K (kcal/mol): -1469.6618460131