Molecule SMILES: C1COC(=N1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.16658, 1.25994, 0.94935
Dipole moment mu (Debye): 2.8094
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1176.663
Zero-point vibrational energy (Hartree): 0.099777
Internal energy at 0 K (Hartree): -473.838754
Internal energy at 298.15 K (Hartree): -473.830401
Enthalpy at 298.15 K (Hartree): -473.829457
Free energy at 298.15 K (Hartree): -473.873274
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1459.542635879
Atomization energy at 298.15 K (kcal/mol): -1466.743929163
Atomization enthalpy at 298.15 K (kcal/mol): -1474.447857156
Atomization free energy at 298.15 K (kcal/mol): -1364.556598549