Molecule SMILES: NC(=O)C1CC(N1)C=O
Rotational constants A, B, C (GHz): 4.68214, 0.87857, 0.80219
Dipole moment mu (Debye): 3.5259
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1386.734
Zero-point vibrational energy (Hartree): 0.135212
Internal energy at 0 K (Hartree): -455.161359
Internal energy at 298.15 K (Hartree): -455.152037
Enthalpy at 298.15 K (Hartree): -455.151093
Free energy at 298.15 K (Hartree): -455.19681
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1649.3666184151
Atomization energy at 298.15 K (kcal/mol): -1658.62551371
Atomization enthalpy at 298.15 K (kcal/mol): -1668.108429718
Atomization free energy at 298.15 K (kcal/mol): -1534.856266059