Molecule SMILES: CC1NC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.60805, 1.28338, 0.97912
Dipole moment mu (Debye): 3.0182
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1209.4787
Zero-point vibrational energy (Hartree): 0.147295
Internal energy at 0 K (Hartree): -439.144667
Internal energy at 298.15 K (Hartree): -439.135786
Enthalpy at 298.15 K (Hartree): -439.134842
Free energy at 298.15 K (Hartree): -439.178987
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1787.4964095311
Atomization energy at 298.15 K (kcal/mol): -1797.921216548
Atomization enthalpy at 298.15 K (kcal/mol): -1807.997128561
Atomization free energy at 298.15 K (kcal/mol): -1665.898970529