Molecule SMILES: O=CC1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.56987, 1.29378, 1.05262
Dipole moment mu (Debye): 3.8627
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1073.2221
Zero-point vibrational energy (Hartree): 0.100779
Internal energy at 0 K (Hartree): -473.833447
Internal energy at 298.15 K (Hartree): -473.825984
Enthalpy at 298.15 K (Hartree): -473.82504
Free energy at 298.15 K (Hartree): -473.866292
Heat capacity at 298.15 K (cal/mol K): 26.984
Atomization energy at 0 K (kcal/mol): -1456.2124456161
Atomization energy at 298.15 K (kcal/mol): -1463.97222191
Atomization enthalpy at 298.15 K (kcal/mol): -1471.676149903
Atomization free energy at 298.15 K (kcal/mol): -1360.175330711