Molecule SMILES: C1C(CO1)CC(=O)N
Rotational constants A, B, C (GHz): 5.40734, 1.13185, 0.99516
Dipole moment mu (Debye): 4.5844
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1149.0854
Zero-point vibrational energy (Hartree): 0.14177
Internal energy at 0 K (Hartree): -401.010902
Internal energy at 298.15 K (Hartree): -401.002244
Enthalpy at 298.15 K (Hartree): -401.0013
Free energy at 298.15 K (Hartree): -401.045579
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1607.405719094
Atomization energy at 298.15 K (kcal/mol): -1617.081280365
Atomization enthalpy at 298.15 K (kcal/mol): -1626.564823882
Atomization free energy at 298.15 K (kcal/mol): -1495.15941921