Molecule SMILES: OCC12C3NC1COC23
Rotational constants A, B, C (GHz): 2.78686, 1.53639, 1.37401
Dipole moment mu (Debye): 1.9826
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1007.9535
Zero-point vibrational energy (Hartree): 0.149308
Internal energy at 0 K (Hartree): -439.024452
Internal energy at 298.15 K (Hartree): -439.016805
Enthalpy at 298.15 K (Hartree): -439.015861
Free energy at 298.15 K (Hartree): -439.056843
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1712.060415096
Atomization energy at 298.15 K (kcal/mol): -1723.259568219
Atomization enthalpy at 298.15 K (kcal/mol): -1733.335480232
Atomization free energy at 298.15 K (kcal/mol): -1589.252511233