Molecule SMILES: CC(=O)c1c(ocn1)N
Rotational constants A, B, C (GHz): 2.80708, 1.55574, 1.00778
Dipole moment mu (Debye): 2.6637
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1108.8754
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -454.011294
Internal energy at 298.15 K (Hartree): -454.002948
Enthalpy at 298.15 K (Hartree): -454.002004
Free energy at 298.15 K (Hartree): -454.044607
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1555.5421002441
Atomization energy at 298.15 K (kcal/mol): -1563.6363388351
Atomization enthalpy at 298.15 K (kcal/mol): -1571.9332628331
Atomization free energy at 298.15 K (kcal/mol): -1453.061095418