Molecule SMILES: OC1CCN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.00177, 1.35747, 0.96754
Dipole moment mu (Debye): 4.8805
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1155.0246
Zero-point vibrational energy (Hartree): 0.124529
Internal energy at 0 K (Hartree): -475.080667
Internal energy at 298.15 K (Hartree): -475.07238
Enthalpy at 298.15 K (Hartree): -475.071436
Free energy at 298.15 K (Hartree): -475.113909
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1611.0026006821
Atomization energy at 298.15 K (kcal/mol): -1620.0224150481
Atomization enthalpy at 298.15 K (kcal/mol): -1628.9123350511
Atomization free energy at 298.15 K (kcal/mol): -1501.843645078