Molecule SMILES: CC1OC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 1.9975, 1.97915, 1.02406
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1101.0663
Zero-point vibrational energy (Hartree): 0.113599
Internal energy at 0 K (Hartree): -491.150578
Internal energy at 298.15 K (Hartree): -491.14278
Enthalpy at 298.15 K (Hartree): -491.141836
Free energy at 298.15 K (Hartree): -491.183132
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1506.268211037
Atomization energy at 298.15 K (kcal/mol): -1514.705697051
Atomization enthalpy at 298.15 K (kcal/mol): -1523.002621049
Atomization free energy at 298.15 K (kcal/mol): -1403.0549032081