Molecule SMILES: c1coc(n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.62095, 1.01349, 0.85762
Dipole moment mu (Debye): 3.8789
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1268.2394
Zero-point vibrational energy (Hartree): 0.113956
Internal energy at 0 K (Hartree): -454.015512
Internal energy at 298.15 K (Hartree): -454.007587
Enthalpy at 298.15 K (Hartree): -454.006643
Free energy at 298.15 K (Hartree): -454.049537
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1558.188933206
Atomization energy at 298.15 K (kcal/mol): -1566.547353086
Atomization enthalpy at 298.15 K (kcal/mol): -1574.844277084
Atomization free energy at 298.15 K (kcal/mol): -1456.154714788