Molecule SMILES: NC(=O)C1OCC2OC12
Rotational constants A, B, C (GHz): 3.25209, 1.37239, 1.19356
Dipole moment mu (Debye): 3.3934
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1046.3196
Zero-point vibrational energy (Hartree): 0.124688
Internal energy at 0 K (Hartree): -475.03574
Internal energy at 298.15 K (Hartree): -475.027792
Enthalpy at 298.15 K (Hartree): -475.026848
Free energy at 298.15 K (Hartree): -475.068844
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1582.810503839
Atomization energy at 298.15 K (kcal/mol): -1592.043043756
Atomization enthalpy at 298.15 K (kcal/mol): -1600.932963759
Atomization free energy at 298.15 K (kcal/mol): -1473.564951993