Molecule SMILES: OCC1(O)CCN2CC12
Rotational constants A, B, C (GHz): 3.06031, 1.27502, 1.19278
Dipole moment mu (Debye): 3.4487
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1127.5616
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -440.25928
Internal energy at 298.15 K (Hartree): -440.250731
Enthalpy at 298.15 K (Hartree): -440.249787
Free energy at 298.15 K (Hartree): -440.292081
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -1859.0744786341
Atomization energy at 298.15 K (kcal/mol): -1871.484724127
Atomization enthalpy at 298.15 K (kcal/mol): -1882.7466281501
Atomization free energy at 298.15 K (kcal/mol): -1723.152891689