Molecule SMILES: OCC1COCC2CN12
Rotational constants A, B, C (GHz): 2.7287, 1.44405, 1.14033
Dipole moment mu (Debye): 1.3086
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1122.3162
Zero-point vibrational energy (Hartree): 0.172594
Internal energy at 0 K (Hartree): -440.241372
Internal energy at 298.15 K (Hartree): -440.233046
Enthalpy at 298.15 K (Hartree): -440.232102
Free energy at 298.15 K (Hartree): -440.274305
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1847.8370474621
Atomization energy at 298.15 K (kcal/mol): -1860.387227462
Atomization enthalpy at 298.15 K (kcal/mol): -1871.649131485
Atomization free energy at 298.15 K (kcal/mol): -1711.9982917051