Molecule SMILES: COC1CC(=O)NC1C
Rotational constants A, B, C (GHz): 2.62156, 1.23562, 0.9256
Dipole moment mu (Debye): 3.3298
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1295.295
Zero-point vibrational energy (Hartree): 0.170819
Internal energy at 0 K (Hartree): -440.327388
Internal energy at 298.15 K (Hartree): -440.318012
Enthalpy at 298.15 K (Hartree): -440.317068
Free energy at 298.15 K (Hartree): -440.361821
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1901.8128616061
Atomization energy at 298.15 K (kcal/mol): -1913.704157156
Atomization enthalpy at 298.15 K (kcal/mol): -1924.966061179
Atomization free energy at 298.15 K (kcal/mol): -1766.915369349