Molecule SMILES: CNC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.2318, 1.43731, 0.97649
Dipole moment mu (Debye): 2.5947
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1227.5799
Zero-point vibrational energy (Hartree): 0.146519
Internal energy at 0 K (Hartree): -476.224786
Internal energy at 298.15 K (Hartree): -476.215118
Enthalpy at 298.15 K (Hartree): -476.214174
Free energy at 298.15 K (Hartree): -476.260088
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1701.095950339
Atomization energy at 298.15 K (kcal/mol): -1711.0262802641
Atomization enthalpy at 298.15 K (kcal/mol): -1721.102192277
Atomization free energy at 298.15 K (kcal/mol): -1579.858701503