Molecule SMILES: OCC1CC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.12411, 1.04629, 0.90387
Dipole moment mu (Debye): 2.0395
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1315.521
Zero-point vibrational energy (Hartree): 0.146616
Internal energy at 0 K (Hartree): -439.059657
Internal energy at 298.15 K (Hartree): -439.050921
Enthalpy at 298.15 K (Hartree): -439.049977
Free energy at 298.15 K (Hartree): -439.093488
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1734.1518694411
Atomization energy at 298.15 K (kcal/mol): -1744.6676652631
Atomization enthalpy at 298.15 K (kcal/mol): -1754.743577276
Atomization free energy at 298.15 K (kcal/mol): -1612.2475785381