Molecule SMILES: OCC12CC(O)CC1N2
Rotational constants A, B, C (GHz): 3.12226, 1.19131, 1.08134
Dipole moment mu (Debye): 3.5433
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1192.405
Zero-point vibrational energy (Hartree): 0.172608
Internal energy at 0 K (Hartree): -440.269809
Internal energy at 298.15 K (Hartree): -440.261279
Enthalpy at 298.15 K (Hartree): -440.260335
Free energy at 298.15 K (Hartree): -440.302988
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1865.6815208951
Atomization energy at 298.15 K (kcal/mol): -1878.1036890591
Atomization enthalpy at 298.15 K (kcal/mol): -1889.365593082
Atomization free energy at 298.15 K (kcal/mol): -1729.9971323521