Molecule SMILES: NC(=O)C1OC1C1CN1
Rotational constants A, B, C (GHz): 3.103, 1.22919, 1.06008
Dipole moment mu (Debye): 4.8747
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1164.751
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -455.119854
Internal energy at 298.15 K (Hartree): -455.111066
Enthalpy at 298.15 K (Hartree): -455.110122
Free energy at 298.15 K (Hartree): -455.153877
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1623.32185737
Atomization energy at 298.15 K (kcal/mol): -1632.915842471
Atomization enthalpy at 298.15 K (kcal/mol): -1642.398758479
Atomization free energy at 298.15 K (kcal/mol): -1507.915422162