Molecule SMILES: C1N2CCCC3OCC123
Rotational constants A, B, C (GHz): 2.35626, 2.00754, 1.34041
Dipole moment mu (Debye): 1.8099
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1008.1686
Zero-point vibrational energy (Hartree): 0.173472
Internal energy at 0 K (Hartree): -403.111737
Internal energy at 298.15 K (Hartree): -403.10443
Enthalpy at 298.15 K (Hartree): -403.103486
Free energy at 298.15 K (Hartree): -403.143245
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1903.16577101
Atomization energy at 298.15 K (kcal/mol): -1916.35601019
Atomization enthalpy at 298.15 K (kcal/mol): -1927.617914213
Atomization free energy at 298.15 K (kcal/mol): -1766.6888386