Molecule SMILES: NC12C3OC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.07738, 1.58895, 1.51166
Dipole moment mu (Debye): 4.6609
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 903.7392
Zero-point vibrational energy (Hartree): 0.102157
Internal energy at 0 K (Hartree): -473.791965
Internal energy at 298.15 K (Hartree): -473.785313
Enthalpy at 298.15 K (Hartree): -473.784368
Free energy at 298.15 K (Hartree): -473.822877
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1430.1821172781
Atomization energy at 298.15 K (kcal/mol): -1438.450803371
Atomization enthalpy at 298.15 K (kcal/mol): -1446.154103855
Atomization free energy at 298.15 K (kcal/mol): -1332.9320274761