Molecule SMILES: CCC(CN1CC1)OC
Rotational constants A, B, C (GHz): 2.6652, 0.92055, 0.77147
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1609.4737
Zero-point vibrational energy (Hartree): 0.215354
Internal energy at 0 K (Hartree): -405.508411
Internal energy at 298.15 K (Hartree): -405.497554
Enthalpy at 298.15 K (Hartree): -405.49661
Free energy at 298.15 K (Hartree): -405.545068
Heat capacity at 298.15 K (cal/mol K): 38.828
Atomization energy at 0 K (kcal/mol): -2151.3970362481
Atomization energy at 298.15 K (kcal/mol): -2165.913829454
Atomization enthalpy at 298.15 K (kcal/mol): -2179.547717497
Atomization free energy at 298.15 K (kcal/mol): -1991.409224135