Molecule SMILES: CCC1NC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.25691, 1.36041, 0.8942
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1287.7037
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -439.157814
Internal energy at 298.15 K (Hartree): -439.148844
Enthalpy at 298.15 K (Hartree): -439.1479
Free energy at 298.15 K (Hartree): -439.192413
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1795.746270354
Atomization energy at 298.15 K (kcal/mol): -1806.11522907
Atomization enthalpy at 298.15 K (kcal/mol): -1816.191141083
Atomization free energy at 298.15 K (kcal/mol): -1674.323906363