Molecule SMILES: CC1OC11CCNC1=O
Rotational constants A, B, C (GHz): 2.72085, 1.44838, 1.0837
Dipole moment mu (Debye): 4.2224
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1144.1996
Zero-point vibrational energy (Hartree): 0.148142
Internal energy at 0 K (Hartree): -439.117353
Internal energy at 298.15 K (Hartree): -439.10883
Enthalpy at 298.15 K (Hartree): -439.107886
Free energy at 298.15 K (Hartree): -439.150736
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1770.3566287051
Atomization energy at 298.15 K (kcal/mol): -1781.006083944
Atomization enthalpy at 298.15 K (kcal/mol): -1791.081995957
Atomization free energy at 298.15 K (kcal/mol): -1648.17121377