Molecule SMILES: CC12NC1C(CO)C2O
Rotational constants A, B, C (GHz): 3.23244, 1.21538, 1.05318
Dipole moment mu (Debye): 4.1207
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1203.9002
Zero-point vibrational energy (Hartree): 0.171356
Internal energy at 0 K (Hartree): -440.239854
Internal energy at 298.15 K (Hartree): -440.23098
Enthalpy at 298.15 K (Hartree): -440.230035
Free energy at 298.15 K (Hartree): -440.273062
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1846.8844888
Atomization energy at 298.15 K (kcal/mol): -1859.090793868
Atomization enthalpy at 298.15 K (kcal/mol): -1870.352070382
Atomization free energy at 298.15 K (kcal/mol): -1711.218298018