Molecule SMILES: COC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.28368, 1.29657, 0.91677
Dipole moment mu (Debye): 3.5856
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1309.5695
Zero-point vibrational energy (Hartree): 0.169865
Internal energy at 0 K (Hartree): -440.213489
Internal energy at 298.15 K (Hartree): -440.203986
Enthalpy at 298.15 K (Hartree): -440.203042
Free energy at 298.15 K (Hartree): -440.248599
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1830.340214015
Atomization energy at 298.15 K (kcal/mol): -1842.1518159221
Atomization enthalpy at 298.15 K (kcal/mol): -1853.413719945
Atomization free energy at 298.15 K (kcal/mol): -1695.8675453511