Molecule SMILES: CC12NC1C(O)C2CO
Rotational constants A, B, C (GHz): 2.51663, 1.4249, 1.07622
Dipole moment mu (Debye): 4.0864
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1173.5458
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -440.239472
Internal energy at 298.15 K (Hartree): -440.230655
Enthalpy at 298.15 K (Hartree): -440.229711
Free energy at 298.15 K (Hartree): -440.272591
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1846.644780362
Atomization energy at 298.15 K (kcal/mol): -1858.8868534431
Atomization enthalpy at 298.15 K (kcal/mol): -1870.148757466
Atomization free energy at 298.15 K (kcal/mol): -1710.922741279