Molecule SMILES: CC12OC1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.78636, 1.68655, 1.19046
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 997.2298
Zero-point vibrational energy (Hartree): 0.100248
Internal energy at 0 K (Hartree): -473.851799
Internal energy at 298.15 K (Hartree): -473.844247
Enthalpy at 298.15 K (Hartree): -473.843303
Free energy at 298.15 K (Hartree): -473.883865
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1467.7284907841
Atomization energy at 298.15 K (kcal/mol): -1475.432418777
Atomization enthalpy at 298.15 K (kcal/mol): -1483.13634677
Atomization free energy at 298.15 K (kcal/mol): -1371.2025463681