Molecule SMILES: NC(=O)C1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.58625, 1.57308, 1.26092
Dipole moment mu (Debye): 3.4776
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1028.7596
Zero-point vibrational energy (Hartree): 0.136999
Internal energy at 0 K (Hartree): -455.125356
Internal energy at 298.15 K (Hartree): -455.117191
Enthalpy at 298.15 K (Hartree): -455.116247
Free energy at 298.15 K (Hartree): -455.158567
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1626.7744118881
Atomization energy at 298.15 K (kcal/mol): -1636.759335096
Atomization enthalpy at 298.15 K (kcal/mol): -1646.242251104
Atomization free energy at 298.15 K (kcal/mol): -1510.858439372