Molecule SMILES: CC12NC1C(=O)C1OC21
Rotational constants A, B, C (GHz): 2.72968, 1.6743, 1.31555
Dipole moment mu (Debye): 4.309
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 987.219
Zero-point vibrational energy (Hartree): 0.124004
Internal energy at 0 K (Hartree): -437.8495
Internal energy at 298.15 K (Hartree): -437.842032
Enthalpy at 298.15 K (Hartree): -437.841087
Free energy at 298.15 K (Hartree): -437.881264
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1602.619080442
Atomization energy at 298.15 K (kcal/mol): -1612.1534521881
Atomization enthalpy at 298.15 K (kcal/mol): -1621.042744682
Atomization free energy at 298.15 K (kcal/mol): -1492.788690208