Molecule SMILES: OCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.41109, 1.0928, 1.06809
Dipole moment mu (Debye): 1.8599
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1157.4711
Zero-point vibrational energy (Hartree): 0.166215
Internal energy at 0 K (Hartree): -364.97479
Internal energy at 298.15 K (Hartree): -364.9669
Enthalpy at 298.15 K (Hartree): -364.965956
Free energy at 298.15 K (Hartree): -365.007652
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1721.078346935
Atomization energy at 298.15 K (kcal/mol): -1733.013568115
Atomization enthalpy at 298.15 K (kcal/mol): -1743.683103642
Atomization free energy at 298.15 K (kcal/mol): -1594.5781801161