Molecule SMILES: CC12NC(=O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.43875, 1.52987, 1.24097
Dipole moment mu (Debye): 1.8179
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1044.4341
Zero-point vibrational energy (Hartree): 0.12235
Internal energy at 0 K (Hartree): -475.005535
Internal energy at 298.15 K (Hartree): -474.996742
Enthalpy at 298.15 K (Hartree): -474.995798
Free energy at 298.15 K (Hartree): -475.038497
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1563.8565944941
Atomization energy at 298.15 K (kcal/mol): -1572.558889306
Atomization enthalpy at 298.15 K (kcal/mol): -1581.448809309
Atomization free energy at 298.15 K (kcal/mol): -1454.52193637