Molecule SMILES: O=C1NC2COC(C2)O1
Rotational constants A, B, C (GHz): 3.13943, 1.66227, 1.46358
Dipole moment mu (Debye): 5.4742
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 917.0248
Zero-point vibrational energy (Hartree): 0.127839
Internal energy at 0 K (Hartree): -475.079105
Internal energy at 298.15 K (Hartree): -475.072425
Enthalpy at 298.15 K (Hartree): -475.071481
Free energy at 298.15 K (Hartree): -475.110305
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1610.0224316241
Atomization energy at 298.15 K (kcal/mol): -1620.0506529531
Atomization enthalpy at 298.15 K (kcal/mol): -1628.940572956
Atomization free energy at 298.15 K (kcal/mol): -1499.582102642