Molecule SMILES: C1COC(=N1)C(=O)CO
Rotational constants A, B, C (GHz): 4.36974, 0.98137, 0.81356
Dipole moment mu (Debye): 4.1262
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1353.7114
Zero-point vibrational energy (Hartree): 0.123804
Internal energy at 0 K (Hartree): -475.043494
Internal energy at 298.15 K (Hartree): -475.034798
Enthalpy at 298.15 K (Hartree): -475.033854
Free energy at 298.15 K (Hartree): -475.078165
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1587.6762086251
Atomization energy at 298.15 K (kcal/mol): -1596.43937181
Atomization enthalpy at 298.15 K (kcal/mol): -1605.329291813
Atomization free energy at 298.15 K (kcal/mol): -1479.413963382