Molecule SMILES: CC(=O)C12NC1C1OC21
Rotational constants A, B, C (GHz): 3.49102, 1.37516, 1.12813
Dipole moment mu (Debye): 3.4448
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1066.2603
Zero-point vibrational energy (Hartree): 0.122202
Internal energy at 0 K (Hartree): -437.800012
Internal energy at 298.15 K (Hartree): -437.792102
Enthalpy at 298.15 K (Hartree): -437.791157
Free energy at 298.15 K (Hartree): -437.832679
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1571.56491505
Atomization energy at 298.15 K (kcal/mol): -1580.821927818
Atomization enthalpy at 298.15 K (kcal/mol): -1589.711220312
Atomization free energy at 298.15 K (kcal/mol): -1462.301165443