Molecule SMILES: NC(=O)C1CCO1
Rotational constants A, B, C (GHz): 5.26268, 2.14732, 1.73114
Dipole moment mu (Debye): 2.7872
Isotropic polarizability alpha (Bohr^3): 53.24
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 720.9691
Zero-point vibrational energy (Hartree): 0.114083
Internal energy at 0 K (Hartree): -361.727678
Internal energy at 298.15 K (Hartree): -361.720703
Enthalpy at 298.15 K (Hartree): -361.719759
Free energy at 298.15 K (Hartree): -361.759301
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1333.87078094
Atomization energy at 298.15 K (kcal/mol): -1341.936154117
Atomization enthalpy at 298.15 K (kcal/mol): -1349.641337128
Atomization free energy at 298.15 K (kcal/mol): -1242.206148747