Molecule SMILES: C1C2C3C4OCC2N1C34
Rotational constants A, B, C (GHz): 3.23114, 2.08485, 1.72048
Dipole moment mu (Debye): 1.7419
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 838.6535
Zero-point vibrational energy (Hartree): 0.152143
Internal energy at 0 K (Hartree): -401.883745
Internal energy at 298.15 K (Hartree): -401.877885
Enthalpy at 298.15 K (Hartree): -401.876941
Free energy at 298.15 K (Hartree): -401.913741
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1760.441358996
Atomization energy at 298.15 K (kcal/mol): -1772.762498211
Atomization enthalpy at 298.15 K (kcal/mol): -1782.838410224
Atomization free energy at 298.15 K (kcal/mol): -1636.38659475