Molecule SMILES: OCC12CC(O)C1N2
Rotational constants A, B, C (GHz): 5.19462, 1.28618, 1.2116
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1016.0528
Zero-point vibrational energy (Hartree): 0.14242
Internal energy at 0 K (Hartree): -400.945989
Internal energy at 298.15 K (Hartree): -400.938067
Enthalpy at 298.15 K (Hartree): -400.937123
Free energy at 298.15 K (Hartree): -400.978473
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1566.6722273771
Atomization energy at 298.15 K (kcal/mol): -1576.8096352721
Atomization enthalpy at 298.15 K (kcal/mol): -1586.293178789
Atomization free energy at 298.15 K (kcal/mol): -1453.0498002561