Molecule SMILES: CC(O)C12NC1C1OC21
Rotational constants A, B, C (GHz): 3.45784, 1.28616, 1.11752
Dipole moment mu (Debye): 4.0001
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1119.5361
Zero-point vibrational energy (Hartree): 0.145634
Internal energy at 0 K (Hartree): -438.974726
Internal energy at 298.15 K (Hartree): -438.966281
Enthalpy at 298.15 K (Hartree): -438.965337
Free energy at 298.15 K (Hartree): -439.007701
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1680.856902562
Atomization energy at 298.15 K (kcal/mol): -1691.555303503
Atomization enthalpy at 298.15 K (kcal/mol): -1701.631215516
Atomization free energy at 298.15 K (kcal/mol): -1558.415463955