Molecule SMILES: OCC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 3.87614, 1.41933, 1.3184
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1007.9716
Zero-point vibrational energy (Hartree): 0.14888
Internal energy at 0 K (Hartree): -401.846466
Internal energy at 298.15 K (Hartree): -401.839228
Enthalpy at 298.15 K (Hartree): -401.838284
Free energy at 298.15 K (Hartree): -401.878298
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1737.0484509851
Atomization energy at 298.15 K (kcal/mol): -1748.5048827981
Atomization enthalpy at 298.15 K (kcal/mol): -1758.580794811
Atomization free energy at 298.15 K (kcal/mol): -1614.1457932631