Molecule SMILES: OC12C3OC3C1NC2=O
Rotational constants A, B, C (GHz): 2.52086, 1.8715, 1.55196
Dipole moment mu (Debye): 5.3462
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 879.9021
Zero-point vibrational energy (Hartree): 0.100114
Internal energy at 0 K (Hartree): -473.770008
Internal energy at 298.15 K (Hartree): -473.7628
Enthalpy at 298.15 K (Hartree): -473.761856
Free energy at 298.15 K (Hartree): -473.801407
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1416.4039021651
Atomization energy at 298.15 K (kcal/mol): -1424.3236932541
Atomization enthalpy at 298.15 K (kcal/mol): -1432.0276212471
Atomization free energy at 298.15 K (kcal/mol): -1319.459409246